CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06549_p7 (5915)

Formula C₄₉H₇₈N₁₅O₁₂S

MW 1101.31

InChIKey IDXCXSCCZNCXCL-UBWNBTPJNA-Q

Entry_Date 2023-09-01

Net_Charge 3

Number_Atoms 156

Number_Heavy_Atoms 77

Number_Rings 5

Number_Bonds 160

Rotat_Bonds 39

Unbranched_Chain 4

Chiral_Centers 9

ONatoms 27

HB_Donor 13

HB_Acceptor 11

OpenEye_HB_Donors 21

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 14

Lipinski_HB_Acceptors 27

Lipinski_Violations 3

XLogP3 0

XLogP -9.22

logP -1.6102

PSA 488.59

MR 297.066

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.46646

PM7_Total_Energy_ev -13565.2288

PM7_Electronic_Energy_ev -201362.2442

PM7_Dipole_Debye 22.51

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.613

PM7_LUMO_Energy_ev -6.406

PM7_COSMO_Area_square_ang 929.45

PM7_COSMO_Volue_cubic_ang 1329.3

PM7_Electron_Affinity_ev 6.406

PM7_Ionization_Energy_ev 13.613

PM7_Energy_Gap_ev 7.207

PM7_Global_Hardness_ev 3.6035

PM7_Global_Softness_ev 0.2775079783543777

PM7_Chemical_Potential_ev -10.0095

PM7_Electronigativity_ev 10.0095

PM7_Back_Donation_Energy_ev -0.900875

PM7_Electrophilicity_ev 13.901774698210074

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-[[(2~{S})-1-[(2~{S})-2-[[(2~{S})-2-[[2-[[(2~{S},4~{R})-1-[(2~{S})-1-[(2~{S})-2-azaniumyl-5-(diaminomethyleneammonio)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxy-pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(2-thienyl)propanoyl]amino]-3-hydroxy-propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-methoxyphenyl)propyl]ammonio]-5-(diaminomethyleneammonio)pentanoate

SMILES c1cc(sc1)CC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(Cc3ccc(cc3)OC)C[NH2+]C(C(=O)[O-])CCC[NH+]=C(N)N)CO)NC(=O)CNC(=O)C4CC(CN4C(=O)C5CCCN5C(=O)C(CCC[NH+]=C(N)N)[NH3+])O

Canonical_SMILES COc1ccc(cc1)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1cccs1)NC(=O)CNC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCC[NH]=C(N)N)[NH3+])O)CO)C[NH2+][C@H](C(=O)O)CCC[NH]=C(N)N

InChI 1/C49H75N15O12S/c1-76-31-14-12-28(13-15-31)21-29(24-57-34(47(74)75)9-3-17-56-49(53)54)59-43(70)37-10-4-18-62(37)45(72)36(27-65)61-41(68)35(23-32-7-6-20-77-32)60-40(67)25-58-42(69)39-22-30(66)26-64(39)46(73)38-11-5-19-63(38)44(71)33(50)8-2-16-55-48(51)52/h6-7,12-15,20,29-30,33-39,57,65-66H,2-5,8-11,16-19,21-27,50H2,1H3,(H,58,69)(H,59,70)(H,60,67)(H,61,68)(H,74,75)(H4,51,52,55)(H4,53,54,56)/p+3/fC49H78N15O12S/h50,55-61H,51-54H2/q+3

InChI_3D 1S/C49H77N15O12S/c1-76-31-14-12-28(13-15-31)21-29(24-57-34(47(74)75)9-3-17-56-49(53)54)59-43(70)37-10-4-18-62(37)45(72)36(27-65)61-41(68)35(23-32-7-6-20-77-32)60-40(67)25-58-42(69)39-22-30(66)26-64(39)46(73)38-11-5-19-63(38)44(71)33(50)8-2-16-55-48(51)52/h6-7,12-15,20,29-30,33-39,55-57,65-66H,2-5,8-11,16-19,21-27,50-54H2,1H3,(H,58,69)(H,59,70)(H,60,67)(H,61,68)(H,74,75)/p+2/t29-,30+,33-,34-,35-,36-,37-,38-,39-/m0/s1

AuxInfo 1/1/N:33,37,38,22,21,1,6,39,40,24,23,2,3,4,5,41,42,27,26,7,34,25,35,43,36,28,44,8,49,32,9,10,45,48,47,46,31,29,30,16,17,12,13,14,15,11,18,19,20,59,55,56,57,58,50,51,64,60,61,63,62,54,53,52,75,74,70,71,66,67,68,69,65,72,73,76,77/E:(12,13)(14,15)(51,52)(53,54)(74,75)/F:m/E:m/rA:155cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNNNN+NNNNN+OOOOOOOOO-OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;s1;d1;s2d3;s4d5;d6;;;;;;;;;;;;;s21;s22;;s21;s22;;s11s23;s12s25;s13s24;s25s28;;s8;s10;s16;;;s37;s38;s37;s38;;;s14s39;s15s44;s17s35;s18s40;s34s43;d19s41;d20s42;s11s28s30;s14s26s29;s15s27s31;s19;s19;s20;s20;s45;s12s36;s13s49;s17s46;s16s47;s43s48;d11;d12;d13;d14;d15;d16;d17;d18;s18;s32;s44;s9s33;s7s10;s1;s2;s3;s4;s5;s6;s7;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s46;s47;s48;s49;s55;s55;s56;s56;s57;s57;s58;s58;s59;s59;s60;s61;s62;s63;s64;s74;s75;s50;s51;s59;s64;/rC:8.2698,-3.6778,0;-2.2646,-9.7773,0;-2.9694,-8.1918,0;-3.1832,-10.1856,0;-3.8879,-8.6001,0;7.5224,-4.3445,0;7.8649,-2.7635,0;-2.1624,-8.7825,0;-3.9995,-9.5991,0;6.6561,-3.8419,0;1.8142,1.8173,0;4.1096,-.5936,0;.753,-7.3399,0;.4981,3.2926,0;2.6068,-7.669,0;4.3269,-3.2304,0;3.2255,-5.3562,0;-1.2742,-4.0103,0;1.1247,8.1237,0;-4.8072,-.6562,0;;1.0695,-10.623,0;1.0015,0,0;.2603,-10.033,0;4.3555,1.3114,0;-.3065,.9518,0;1.8779,-10.0345,0;3.4071,2.6272,0;1.3133,.9518,0;3.4029,1.0074,0;.569,-9.0802,0;4.3581,2.3129,0;-5.0184,-10.9997,0;-.5633,-8.0716,0;5.0552,-4.5485,0;3.9231,-2.3155,0;.6287,5.5249,0;-3.0004,-2.5889,0;.13,4.6581,0;-2.5942,-3.5027,0;1.1274,6.3916,0;-3.4066,-1.6751,0;-1.3756,-6.2441,0;1.7991,-5.8393,0;-.3687,3.7913,0;2.2029,-6.7542,0;4.1403,-4.9524,0;-2.188,-4.4165,0;-.9694,-7.1578,0;1.626,7.2584,0;-3.8128,-.7613,0;2.8142,1.8162,0;.5008,1.5426,0;1.5736,-9.0815,0;1.6234,8.9905,0;.1247,8.1222,0;-5.2134,.2576,0;-5.3955,-1.4649,0;-1.2355,4.2899,0;3.5192,-1.4007,0;-.0557,-6.7517,0;3.1178,-6.3504,0;3.7365,-4.0375,0;-1.7818,-5.3303,0;1.3151,2.6838,0;5.1038,-.7013,0;1.6668,-6.9337,0;1.3634,3.7939,0;3.601,-7.7767,0;5.3211,-3.3381,0;2.4184,-4.7658,0;-1.1691,-3.0158,0;-.4656,-4.5986,0;4.7291,4.0231,0;1.3953,-4.9245,0;-4.9133,-10.0053,0;6.8691,-2.8601,0;8.7585,-3.7834,0;-1.8599,-10.0708,0;-2.9161,-7.6947,0;-3.2343,-10.6829,0;-4.2914,-8.3048,0;7.573,-4.842,0;8.117,-2.3318,0;.0518,-.4973,0;-.4893,-.1031,0;.7346,-10.9943,0;1.4041,-10.9946,0;1.4904,-.1047,0;.9488,-.4972,0;-.1965,-9.8296,0;.0099,-10.4658,0;4.853,1.362,0;4.4573,.8219,0;-.7634,.7487,0;-.5571,1.3845,0;2.1274,-10.4678,0;2.3353,-9.8325,0;2.975,2.8788,0;3.6125,3.0831,0;1.7697,.7476,0;2.9696,.7579,0;.08,-8.9763,0;4.8552,2.259,0;-4.5212,-11.0523,0;-5.5156,-10.9471,0;-5.0709,-11.4969,0;-.1064,-7.8685,0;-.3602,-8.5285,0;5.2571,-5.006,0;4.8533,-4.0911,0;4.3805,-2.1136,0;3.4656,-2.5175,0;1.0621,5.2755,0;.1953,5.7742,0;-2.5435,-2.3858,0;-3.4573,-2.792,0;-.3034,4.9074,0;.5634,4.4087,0;-3.0511,-3.7058,0;-2.1373,-3.2996,0;1.5608,6.1423,0;.694,6.641,0;-2.9497,-1.472,0;-3.8635,-1.8782,0;-.9187,-6.041,0;-1.8325,-6.4471,0;1.3417,-6.0412,0;2.2566,-5.6374,0;-.618,3.3579,0;1.7455,-6.9561,0;4.3422,-5.4098,0;-2.6449,-4.6196,0;-1.4263,-7.3609,0;2.1234,8.9912,0;1.3727,9.4231,0;-.1259,8.5548,0;-.1246,7.6888,0;-4.9193,.6619,0;-5.7106,.3102,0;-5.1924,-1.9218,0;-5.8927,-1.4123,0;-.9861,4.7233,0;-1.4848,3.8566,0;3.0222,-1.3469,0;-.0031,-6.2544,0;3.5214,-6.6455,0;3.2394,-3.9837,0;-1.3249,-5.1272,0;5.2053,4.1757,0;.8982,-4.8706,0;2.126,7.2592,0;-3.5186,-.357,0;-1.6688,4.5393,0;-2.2387,-5.5334,0;

Duplicates DB06549_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06549_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06549_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06549_p7.sdf

Formula	C₄₉H₇₈N₁₅O₁₂S
MW	1101.31
InChIKey	IDXCXSCCZNCXCL-UBWNBTPJNA-Q
Entry_Date	2023-09-01
Net_Charge	3
Number_Atoms	156
Number_Heavy_Atoms	77
Number_Rings	5
Number_Bonds	160
Rotat_Bonds	39
Unbranched_Chain	4
Chiral_Centers	9
ONatoms	27
HB_Donor	13
HB_Acceptor	11
OpenEye_HB_Donors	21
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	14
Lipinski_HB_Acceptors	27
Lipinski_Violations	3
XLogP3	0
XLogP	-9.22
logP	-1.6102
PSA	488.59
MR	297.066
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.46646
PM7_Total_Energy_ev	-13565.2288
PM7_Electronic_Energy_ev	-201362.2442
PM7_Dipole_Debye	22.51
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.613
PM7_LUMO_Energy_ev	-6.406
PM7_COSMO_Area_square_ang	929.45
PM7_COSMO_Volue_cubic_ang	1329.3
PM7_Electron_Affinity_ev	6.406
PM7_Ionization_Energy_ev	13.613
PM7_Energy_Gap_ev	7.207
PM7_Global_Hardness_ev	3.6035
PM7_Global_Softness_ev	0.2775079783543777
PM7_Chemical_Potential_ev	-10.0095
PM7_Electronigativity_ev	10.0095
PM7_Back_Donation_Energy_ev	-0.900875
PM7_Electrophilicity_ev	13.901774698210074
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[[(2~{S})-1-[(2~{S})-2-[[(2~{S})-2-[[2-[[(2~{S},4~{R})-1-[(2~{S})-1-[(2~{S})-2-azaniumyl-5-(diaminomethyleneammonio)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxy-pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(2-thienyl)propanoyl]amino]-3-hydroxy-propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-methoxyphenyl)propyl]ammonio]-5-(diaminomethyleneammonio)pentanoate
SMILES	c1cc(sc1)CC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(Cc3ccc(cc3)OC)C[NH2+]C(C(=O)[O-])CCC[NH+]=C(N)N)CO)NC(=O)CNC(=O)C4CC(CN4C(=O)C5CCCN5C(=O)C(CCC[NH+]=C(N)N)[NH3+])O
Canonical_SMILES	COc1ccc(cc1)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1cccs1)NC(=O)CNC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCC[NH]=C(N)N)[NH3+])O)CO)C[NH2+][C@H](C(=O)O)CCC[NH]=C(N)N
InChI	1/C49H75N15O12S/c1-76-31-14-12-28(13-15-31)21-29(24-57-34(47(74)75)9-3-17-56-49(53)54)59-43(70)37-10-4-18-62(37)45(72)36(27-65)61-41(68)35(23-32-7-6-20-77-32)60-40(67)25-58-42(69)39-22-30(66)26-64(39)46(73)38-11-5-19-63(38)44(71)33(50)8-2-16-55-48(51)52/h6-7,12-15,20,29-30,33-39,57,65-66H,2-5,8-11,16-19,21-27,50H2,1H3,(H,58,69)(H,59,70)(H,60,67)(H,61,68)(H,74,75)(H4,51,52,55)(H4,53,54,56)/p+3/fC49H78N15O12S/h50,55-61H,51-54H2/q+3
InChI_3D	1S/C49H77N15O12S/c1-76-31-14-12-28(13-15-31)21-29(24-57-34(47(74)75)9-3-17-56-49(53)54)59-43(70)37-10-4-18-62(37)45(72)36(27-65)61-41(68)35(23-32-7-6-20-77-32)60-40(67)25-58-42(69)39-22-30(66)26-64(39)46(73)38-11-5-19-63(38)44(71)33(50)8-2-16-55-48(51)52/h6-7,12-15,20,29-30,33-39,55-57,65-66H,2-5,8-11,16-19,21-27,50-54H2,1H3,(H,58,69)(H,59,70)(H,60,67)(H,61,68)(H,74,75)/p+2/t29-,30+,33-,34-,35-,36-,37-,38-,39-/m0/s1
AuxInfo	1/1/N:33,37,38,22,21,1,6,39,40,24,23,2,3,4,5,41,42,27,26,7,34,25,35,43,36,28,44,8,49,32,9,10,45,48,47,46,31,29,30,16,17,12,13,14,15,11,18,19,20,59,55,56,57,58,50,51,64,60,61,63,62,54,53,52,75,74,70,71,66,67,68,69,65,72,73,76,77/E:(12,13)(14,15)(51,52)(53,54)(74,75)/F:m/E:m/rA:155cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNNNN+NNNNN+OOOOOOOOO-OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;s1;d1;s2d3;s4d5;d6;;;;;;;;;;;;;s21;s22;;s21;s22;;s11s23;s12s25;s13s24;s25s28;;s8;s10;s16;;;s37;s38;s37;s38;;;s14s39;s15s44;s17s35;s18s40;s34s43;d19s41;d20s42;s11s28s30;s14s26s29;s15s27s31;s19;s19;s20;s20;s45;s12s36;s13s49;s17s46;s16s47;s43s48;d11;d12;d13;d14;d15;d16;d17;d18;s18;s32;s44;s9s33;s7s10;s1;s2;s3;s4;s5;s6;s7;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s46;s47;s48;s49;s55;s55;s56;s56;s57;s57;s58;s58;s59;s59;s60;s61;s62;s63;s64;s74;s75;s50;s51;s59;s64;/rC:8.2698,-3.6778,0;-2.2646,-9.7773,0;-2.9694,-8.1918,0;-3.1832,-10.1856,0;-3.8879,-8.6001,0;7.5224,-4.3445,0;7.8649,-2.7635,0;-2.1624,-8.7825,0;-3.9995,-9.5991,0;6.6561,-3.8419,0;1.8142,1.8173,0;4.1096,-.5936,0;.753,-7.3399,0;.4981,3.2926,0;2.6068,-7.669,0;4.3269,-3.2304,0;3.2255,-5.3562,0;-1.2742,-4.0103,0;1.1247,8.1237,0;-4.8072,-.6562,0;;1.0695,-10.623,0;1.0015,0,0;.2603,-10.033,0;4.3555,1.3114,0;-.3065,.9518,0;1.8779,-10.0345,0;3.4071,2.6272,0;1.3133,.9518,0;3.4029,1.0074,0;.569,-9.0802,0;4.3581,2.3129,0;-5.0184,-10.9997,0;-.5633,-8.0716,0;5.0552,-4.5485,0;3.9231,-2.3155,0;.6287,5.5249,0;-3.0004,-2.5889,0;.13,4.6581,0;-2.5942,-3.5027,0;1.1274,6.3916,0;-3.4066,-1.6751,0;-1.3756,-6.2441,0;1.7991,-5.8393,0;-.3687,3.7913,0;2.2029,-6.7542,0;4.1403,-4.9524,0;-2.188,-4.4165,0;-.9694,-7.1578,0;1.626,7.2584,0;-3.8128,-.7613,0;2.8142,1.8162,0;.5008,1.5426,0;1.5736,-9.0815,0;1.6234,8.9905,0;.1247,8.1222,0;-5.2134,.2576,0;-5.3955,-1.4649,0;-1.2355,4.2899,0;3.5192,-1.4007,0;-.0557,-6.7517,0;3.1178,-6.3504,0;3.7365,-4.0375,0;-1.7818,-5.3303,0;1.3151,2.6838,0;5.1038,-.7013,0;1.6668,-6.9337,0;1.3634,3.7939,0;3.601,-7.7767,0;5.3211,-3.3381,0;2.4184,-4.7658,0;-1.1691,-3.0158,0;-.4656,-4.5986,0;4.7291,4.0231,0;1.3953,-4.9245,0;-4.9133,-10.0053,0;6.8691,-2.8601,0;8.7585,-3.7834,0;-1.8599,-10.0708,0;-2.9161,-7.6947,0;-3.2343,-10.6829,0;-4.2914,-8.3048,0;7.573,-4.842,0;8.117,-2.3318,0;.0518,-.4973,0;-.4893,-.1031,0;.7346,-10.9943,0;1.4041,-10.9946,0;1.4904,-.1047,0;.9488,-.4972,0;-.1965,-9.8296,0;.0099,-10.4658,0;4.853,1.362,0;4.4573,.8219,0;-.7634,.7487,0;-.5571,1.3845,0;2.1274,-10.4678,0;2.3353,-9.8325,0;2.975,2.8788,0;3.6125,3.0831,0;1.7697,.7476,0;2.9696,.7579,0;.08,-8.9763,0;4.8552,2.259,0;-4.5212,-11.0523,0;-5.5156,-10.9471,0;-5.0709,-11.4969,0;-.1064,-7.8685,0;-.3602,-8.5285,0;5.2571,-5.006,0;4.8533,-4.0911,0;4.3805,-2.1136,0;3.4656,-2.5175,0;1.0621,5.2755,0;.1953,5.7742,0;-2.5435,-2.3858,0;-3.4573,-2.792,0;-.3034,4.9074,0;.5634,4.4087,0;-3.0511,-3.7058,0;-2.1373,-3.2996,0;1.5608,6.1423,0;.694,6.641,0;-2.9497,-1.472,0;-3.8635,-1.8782,0;-.9187,-6.041,0;-1.8325,-6.4471,0;1.3417,-6.0412,0;2.2566,-5.6374,0;-.618,3.3579,0;1.7455,-6.9561,0;4.3422,-5.4098,0;-2.6449,-4.6196,0;-1.4263,-7.3609,0;2.1234,8.9912,0;1.3727,9.4231,0;-.1259,8.5548,0;-.1246,7.6888,0;-4.9193,.6619,0;-5.7106,.3102,0;-5.1924,-1.9218,0;-5.8927,-1.4123,0;-.9861,4.7233,0;-1.4848,3.8566,0;3.0222,-1.3469,0;-.0031,-6.2544,0;3.5214,-6.6455,0;3.2394,-3.9837,0;-1.3249,-5.1272,0;5.2053,4.1757,0;.8982,-4.8706,0;2.126,7.2592,0;-3.5186,-.357,0;-1.6688,4.5393,0;-2.2387,-5.5334,0;
Duplicates	DB06549_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06549_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06549_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06549_p7.sdf