CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04786 (5118)

Formula C₅₁H₄₀N₆O₂₃S₆

MW 1297.26

InChIKey FIAFUQMPZJWCLV-YJZMAWKGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 126

Number_Heavy_Atoms 86

Number_Rings 8

Number_Bonds 133

Rotat_Bonds 28

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 29

HB_Donor 12

HB_Acceptor 23

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 17

Lipinski_HB_Donors 12

Lipinski_HB_Acceptors 29

Lipinski_Violations 3

XLogP3 0

XLogP -1.52

logP 13.666

PSA 534.03

MR 306.117

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -765.36131

PM7_Total_Energy_ev -15773.98458

PM7_Electronic_Energy_ev -226102.14638

PM7_Dipole_Debye 24.43584

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.729

PM7_LUMO_Energy_ev -1.953

PM7_COSMO_Area_square_ang 944.55

PM7_COSMO_Volue_cubic_ang 1307.62

PM7_Electron_Affinity_ev 1.953

PM7_Ionization_Energy_ev 8.729

PM7_Energy_Gap_ev 6.776

PM7_Global_Hardness_ev 3.388

PM7_Global_Softness_ev 0.29515938606847697

PM7_Chemical_Potential_ev -5.341

PM7_Electronigativity_ev 5.341

PM7_Back_Donation_Energy_ev -0.847

PM7_Electrophilicity_ev 4.20989979338843

OPENEYE_Name 8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(4,6,8-trisulfo-1-naphthyl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid

SMILES c1cc(cc(c1)NC(=O)Nc2cccc(c2)C(=O)Nc3cc(ccc3C)C(=O)Nc4ccc(c5c4c(cc(c5)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)C(=O)Nc6cc(ccc6C)C(=O)Nc7ccc(c8c7c(cc(c8)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O

Canonical_SMILES O=C(Nc1cccc(c1)C(=O)Nc1cc(ccc1C)C(=O)Nc1ccc(c2c1c(cc(c2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)Nc1cccc(c1)C(=O)Nc1cc(ccc1C)C(=O)Nc1ccc(c2c1c(cc(c2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O

InChI 1/C51H40N6O23S6/c1-25-9-11-29(49(60)54-37-13-15-41(83(69,70)71)35-21-33(81(63,64)65)23-43(45(35)37)85(75,76)77)19-39(25)56-47(58)27-5-3-7-31(17-27)52-51(62)53-32-8-4-6-28(18-32)48(59)57-40-20-30(12-10-26(40)2)50(61)55-38-14-16-42(84(72,73)74)36-22-34(82(66,67)68)24-44(46(36)38)86(78,79)80/h3-24H,1-2H3,(H,54,60)(H,55,61)(H,56,58)(H,57,59)(H2,52,53,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)/f/h52-57,63,66,69,72,75,78H

InChI_3D 1S/C51H40N6O23S6/c1-25-9-11-29(49(60)54-37-13-15-41(83(69,70)71)35-21-33(81(63,64)65)23-43(45(35)37)85(75,76)77)19-39(25)56-47(58)27-5-3-7-31(17-27)52-51(62)53-32-8-4-6-28(18-32)48(59)57-40-20-30(12-10-26(40)2)50(61)55-38-14-16-42(84(72,73)74)36-22-34(82(66,67)68)24-44(46(36)38)86(78,79)80/h3-24H,1-2H3,(H,54,60)(H,55,61)(H,56,58)(H,57,59)(H2,52,53,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)

AuxInfo 1/1/N:50,51,1,2,3,4,9,10,7,8,5,6,11,12,13,14,17,18,19,20,15,16,21,22,31,32,27,28,29,30,33,34,41,42,23,24,35,36,37,38,39,40,43,44,25,26,45,46,47,48,49,56,57,52,53,54,55,58,59,60,61,62,67,68,77,69,70,78,63,64,75,65,66,76,71,72,79,73,74,80,83,84,81,82,85,86/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)(52,53)(54,55)(56,57)(58,59)(60,61)(63,64,65,66,67,68)(69,70,71,72,73,74)(75,76,77,78,79,80)(81,82)(83,84)(85,86)/gE:(1,2)(3,4)(6,7)(8,9)(10,11)/F:50,51,1,2,3,4,9,10,7,8,5,6,11,12,13,14,17,18,19,20,15,16,21,22,31,32,27,28,29,30,33,34,41,42,23,24,35,36,37,38,39,40,43,44,25,26,45,46,47,48,49,56,57,52,53,54,55,58,59,60,61,62,77,67,68,78,69,70,75,63,64,76,65,66,79,71,72,80,73,74,83,84,81,82,85,86/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)(52,53)(54,55)(56,57)(58,59)(60,61)(63,66)(64,65,67,68)(69,72)(70,71,73,74)(75,78)(76,77,79,80)(81,82)(83,84)(85,86)/CRV:81.6,82.6,83.6,84.6,85.6,86.6/rA:126nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOOOOOOOOOOOOOOOSSSSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;d6;s1;s2;;;d11;d12;;;;;;;;;s15;s16;s23;s24;s3d17;s4d18;s5d19;s6d20;s7;s8;d9s17;d10s18;s11d25;s12d26;s19d31;s20d32;s13d23;s14d24;d15s21;d16s22;d21s25;d22s26;s27;s28;s29;s30;;s31;s32;s35s47;s36s48;s37s45;s38s46;s33s49;s34s49;d45;d46;d47;d48;d49;;;;;;;;;;;;;;;;;;;s39d63d64s75;s40d65d66s76;s41d67d68s77;s42d69d70s78;s43d71d72s79;s44d73d74s80;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s50;s50;s50;s51;s51;s51;s52;s53;s54;s55;s56;s57;s75;s76;s77;s78;s79;s80;/rC:5.2065,-6.512,0;.8616,-11.0286,0;4.3392,-6.0142,0;.8642,-12.0287,0;-.8649,-4.9985,0;2.5853,-17.7934,0;-.8696,-5.9985,0;3.4537,-17.2974,0;5.2062,-7.5172,0;1.7323,-10.5263,0;;-1.5284,-19.1653,0;0,1.0057,0;-2.3997,-19.6676,0;2.6012,1.5124,0;-1.5395,-22.1742,0;3.4712,-7.5166,0;2.5993,-12.0292,0;.8702,-5.0017,0;1.7205,-16.2892,0;3.4748,.0022,0;.2051,-22.1768,0;1.7358,1.0057,0;-1.5328,-21.1714,0;1.7371,0,0;-.6608,-20.6702,0;3.4715,-6.5114,0;1.7286,-12.5315,0;.0006,-4.4975,0;1.7187,-17.2944,0;.0001,-6.5027,0;3.4554,-16.2922,0;4.3386,-8.0246,0;2.6055,-11.024,0;.8679,-.4978,0;-.6637,-19.6686,0;.8744,-6.0068,0;2.5889,-15.783,0;.8679,1.5135,0;-2.4062,-20.6731,0;3.4735,1.0079,0;-.6668,-22.678,0;2.6038,-.4989,0;.2043,-21.1719,0;2.6064,-6.0099,0;1.7255,-14.2815,0;.0011,-2.7475,0;.8525,-17.7941,0;3.4721,-9.5243,0;-.0047,-7.5027,0;4.3238,-15.7963,0;.8673,-2.2478,0;.8522,-18.7941,0;1.7395,-6.5083,0;2.5906,-14.783,0;4.3382,-9.0246,0;3.4717,-10.5243,0;2.6082,-5.0099,0;.8586,-14.7799,0;-.8647,-2.2472,0;-.0134,-17.2938,0;2.6062,-9.024,0;-.1321,3.2635,0;1.8679,3.2635,0;-4.4217,-20.6808,0;-3.4228,-22.4135,0;3.8392,2.374,0;4.8396,.6422,0;-1.6677,-23.677,0;.3323,-23.6789,0;3.6037,-1.499,0;1.6037,-1.4988,0;1.5701,-21.5387,0;.571,-19.8061,0;.8679,4.2635,0;-4.7886,-22.0466,0;5.2053,2.0084,0;-.6686,-24.678,0;2.6036,-2.4989,0;1.9368,-20.1728,0;.8679,3.2635,0;-3.9223,-21.5471,0;4.3394,1.5081,0;-.6677,-23.678,0;2.6037,-1.4989,0;1.0705,-20.6724,0;5.6393,-6.2615,0;.4283,-10.7791,0;4.3394,-5.5142,0;.4311,-12.2785,0;-1.2975,-4.7477,0;2.5844,-18.2934,0;-1.3034,-6.2471,0;3.8859,-17.5488,0;5.6399,-7.766,0;1.731,-10.0263,0;-.4327,-.2506,0;-1.5274,-18.6653,0;-.4337,1.2544,0;-2.8318,-19.4161,0;2.5999,2.0124,0;-1.9734,-22.4228,0;3.0374,-7.7652,0;3.0315,-12.2806,0;1.3029,-4.7512,0;1.2871,-16.0397,0;3.9078,-.2479,0;.638,-22.427,0;-.5047,-7.5003,0;.4953,-7.505,0;-.007,-8.0027,0;4.5718,-16.2305,0;4.0759,-15.3622,0;4.758,-15.5484,0;1.3003,-2.4979,0;1.2851,-19.0442,0;1.7386,-7.0083,0;3.0241,-14.5338,0;4.7712,-9.2747,0;3.9047,-10.7745,0;.4349,4.5135,0;-5.2215,-21.7963,0;5.2051,2.5084,0;-1.1019,-24.9276,0;3.0365,-2.749,0;2.3697,-20.4231,0;

Duplicates DB04786

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04786.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04786.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04786.sdf

Formula	C₅₁H₄₀N₆O₂₃S₆
MW	1297.26
InChIKey	FIAFUQMPZJWCLV-YJZMAWKGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	126
Number_Heavy_Atoms	86
Number_Rings	8
Number_Bonds	133
Rotat_Bonds	28
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	29
HB_Donor	12
HB_Acceptor	23
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	17
Lipinski_HB_Donors	12
Lipinski_HB_Acceptors	29
Lipinski_Violations	3
XLogP3	0
XLogP	-1.52
logP	13.666
PSA	534.03
MR	306.117
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-765.36131
PM7_Total_Energy_ev	-15773.98458
PM7_Electronic_Energy_ev	-226102.14638
PM7_Dipole_Debye	24.43584
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.729
PM7_LUMO_Energy_ev	-1.953
PM7_COSMO_Area_square_ang	944.55
PM7_COSMO_Volue_cubic_ang	1307.62
PM7_Electron_Affinity_ev	1.953
PM7_Ionization_Energy_ev	8.729
PM7_Energy_Gap_ev	6.776
PM7_Global_Hardness_ev	3.388
PM7_Global_Softness_ev	0.29515938606847697
PM7_Chemical_Potential_ev	-5.341
PM7_Electronigativity_ev	5.341
PM7_Back_Donation_Energy_ev	-0.847
PM7_Electrophilicity_ev	4.20989979338843
OPENEYE_Name	8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(4,6,8-trisulfo-1-naphthyl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
SMILES	c1cc(cc(c1)NC(=O)Nc2cccc(c2)C(=O)Nc3cc(ccc3C)C(=O)Nc4ccc(c5c4c(cc(c5)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)C(=O)Nc6cc(ccc6C)C(=O)Nc7ccc(c8c7c(cc(c8)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
Canonical_SMILES	O=C(Nc1cccc(c1)C(=O)Nc1cc(ccc1C)C(=O)Nc1ccc(c2c1c(cc(c2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)Nc1cccc(c1)C(=O)Nc1cc(ccc1C)C(=O)Nc1ccc(c2c1c(cc(c2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI	1/C51H40N6O23S6/c1-25-9-11-29(49(60)54-37-13-15-41(83(69,70)71)35-21-33(81(63,64)65)23-43(45(35)37)85(75,76)77)19-39(25)56-47(58)27-5-3-7-31(17-27)52-51(62)53-32-8-4-6-28(18-32)48(59)57-40-20-30(12-10-26(40)2)50(61)55-38-14-16-42(84(72,73)74)36-22-34(82(66,67)68)24-44(46(36)38)86(78,79)80/h3-24H,1-2H3,(H,54,60)(H,55,61)(H,56,58)(H,57,59)(H2,52,53,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)/f/h52-57,63,66,69,72,75,78H
InChI_3D	1S/C51H40N6O23S6/c1-25-9-11-29(49(60)54-37-13-15-41(83(69,70)71)35-21-33(81(63,64)65)23-43(45(35)37)85(75,76)77)19-39(25)56-47(58)27-5-3-7-31(17-27)52-51(62)53-32-8-4-6-28(18-32)48(59)57-40-20-30(12-10-26(40)2)50(61)55-38-14-16-42(84(72,73)74)36-22-34(82(66,67)68)24-44(46(36)38)86(78,79)80/h3-24H,1-2H3,(H,54,60)(H,55,61)(H,56,58)(H,57,59)(H2,52,53,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)
AuxInfo	1/1/N:50,51,1,2,3,4,9,10,7,8,5,6,11,12,13,14,17,18,19,20,15,16,21,22,31,32,27,28,29,30,33,34,41,42,23,24,35,36,37,38,39,40,43,44,25,26,45,46,47,48,49,56,57,52,53,54,55,58,59,60,61,62,67,68,77,69,70,78,63,64,75,65,66,76,71,72,79,73,74,80,83,84,81,82,85,86/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)(52,53)(54,55)(56,57)(58,59)(60,61)(63,64,65,66,67,68)(69,70,71,72,73,74)(75,76,77,78,79,80)(81,82)(83,84)(85,86)/gE:(1,2)(3,4)(6,7)(8,9)(10,11)/F:50,51,1,2,3,4,9,10,7,8,5,6,11,12,13,14,17,18,19,20,15,16,21,22,31,32,27,28,29,30,33,34,41,42,23,24,35,36,37,38,39,40,43,44,25,26,45,46,47,48,49,56,57,52,53,54,55,58,59,60,61,62,77,67,68,78,69,70,75,63,64,76,65,66,79,71,72,80,73,74,83,84,81,82,85,86/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)(52,53)(54,55)(56,57)(58,59)(60,61)(63,66)(64,65,67,68)(69,72)(70,71,73,74)(75,78)(76,77,79,80)(81,82)(83,84)(85,86)/CRV:81.6,82.6,83.6,84.6,85.6,86.6/rA:126nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOOOOOOOOOOOOOOOSSSSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;d6;s1;s2;;;d11;d12;;;;;;;;;s15;s16;s23;s24;s3d17;s4d18;s5d19;s6d20;s7;s8;d9s17;d10s18;s11d25;s12d26;s19d31;s20d32;s13d23;s14d24;d15s21;d16s22;d21s25;d22s26;s27;s28;s29;s30;;s31;s32;s35s47;s36s48;s37s45;s38s46;s33s49;s34s49;d45;d46;d47;d48;d49;;;;;;;;;;;;;;;;;;;s39d63d64s75;s40d65d66s76;s41d67d68s77;s42d69d70s78;s43d71d72s79;s44d73d74s80;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s50;s50;s50;s51;s51;s51;s52;s53;s54;s55;s56;s57;s75;s76;s77;s78;s79;s80;/rC:5.2065,-6.512,0;.8616,-11.0286,0;4.3392,-6.0142,0;.8642,-12.0287,0;-.8649,-4.9985,0;2.5853,-17.7934,0;-.8696,-5.9985,0;3.4537,-17.2974,0;5.2062,-7.5172,0;1.7323,-10.5263,0;;-1.5284,-19.1653,0;0,1.0057,0;-2.3997,-19.6676,0;2.6012,1.5124,0;-1.5395,-22.1742,0;3.4712,-7.5166,0;2.5993,-12.0292,0;.8702,-5.0017,0;1.7205,-16.2892,0;3.4748,.0022,0;.2051,-22.1768,0;1.7358,1.0057,0;-1.5328,-21.1714,0;1.7371,0,0;-.6608,-20.6702,0;3.4715,-6.5114,0;1.7286,-12.5315,0;.0006,-4.4975,0;1.7187,-17.2944,0;.0001,-6.5027,0;3.4554,-16.2922,0;4.3386,-8.0246,0;2.6055,-11.024,0;.8679,-.4978,0;-.6637,-19.6686,0;.8744,-6.0068,0;2.5889,-15.783,0;.8679,1.5135,0;-2.4062,-20.6731,0;3.4735,1.0079,0;-.6668,-22.678,0;2.6038,-.4989,0;.2043,-21.1719,0;2.6064,-6.0099,0;1.7255,-14.2815,0;.0011,-2.7475,0;.8525,-17.7941,0;3.4721,-9.5243,0;-.0047,-7.5027,0;4.3238,-15.7963,0;.8673,-2.2478,0;.8522,-18.7941,0;1.7395,-6.5083,0;2.5906,-14.783,0;4.3382,-9.0246,0;3.4717,-10.5243,0;2.6082,-5.0099,0;.8586,-14.7799,0;-.8647,-2.2472,0;-.0134,-17.2938,0;2.6062,-9.024,0;-.1321,3.2635,0;1.8679,3.2635,0;-4.4217,-20.6808,0;-3.4228,-22.4135,0;3.8392,2.374,0;4.8396,.6422,0;-1.6677,-23.677,0;.3323,-23.6789,0;3.6037,-1.499,0;1.6037,-1.4988,0;1.5701,-21.5387,0;.571,-19.8061,0;.8679,4.2635,0;-4.7886,-22.0466,0;5.2053,2.0084,0;-.6686,-24.678,0;2.6036,-2.4989,0;1.9368,-20.1728,0;.8679,3.2635,0;-3.9223,-21.5471,0;4.3394,1.5081,0;-.6677,-23.678,0;2.6037,-1.4989,0;1.0705,-20.6724,0;5.6393,-6.2615,0;.4283,-10.7791,0;4.3394,-5.5142,0;.4311,-12.2785,0;-1.2975,-4.7477,0;2.5844,-18.2934,0;-1.3034,-6.2471,0;3.8859,-17.5488,0;5.6399,-7.766,0;1.731,-10.0263,0;-.4327,-.2506,0;-1.5274,-18.6653,0;-.4337,1.2544,0;-2.8318,-19.4161,0;2.5999,2.0124,0;-1.9734,-22.4228,0;3.0374,-7.7652,0;3.0315,-12.2806,0;1.3029,-4.7512,0;1.2871,-16.0397,0;3.9078,-.2479,0;.638,-22.427,0;-.5047,-7.5003,0;.4953,-7.505,0;-.007,-8.0027,0;4.5718,-16.2305,0;4.0759,-15.3622,0;4.758,-15.5484,0;1.3003,-2.4979,0;1.2851,-19.0442,0;1.7386,-7.0083,0;3.0241,-14.5338,0;4.7712,-9.2747,0;3.9047,-10.7745,0;.4349,4.5135,0;-5.2215,-21.7963,0;5.2051,2.5084,0;-1.1019,-24.9276,0;3.0365,-2.749,0;2.3697,-20.4231,0;
Duplicates	DB04786
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04786.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04786.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04786.sdf