CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17352_p7 (13432)

Formula C₅₅H₇₄N₁₀O₁₃S

MW 1115.31

InChIKey IBNSYSWDJJQKSY-HVNWYKTFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 154

Number_Heavy_Atoms 79

Number_Rings 5

Number_Bonds 158

Rotat_Bonds 39

Unbranched_Chain 4

Chiral_Centers 9

ONatoms 23

HB_Donor 11

HB_Acceptor 13

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 23

Lipinski_Violations 3

XLogP3 0

XLogP 0.12

logP 2.3276

PSA 389.01

MR 301.52

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -569.53607

PM7_Total_Energy_ev -13636.27452

PM7_Electronic_Energy_ev -230118.77296

PM7_Dipole_Debye 5.62145

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.171

PM7_LUMO_Energy_ev 0.073

PM7_COSMO_Area_square_ang 762.55

PM7_COSMO_Volue_cubic_ang 1382.73

PM7_Electron_Affinity_ev -0.073

PM7_Ionization_Energy_ev 8.171

PM7_Energy_Gap_ev 8.244

PM7_Global_Hardness_ev 4.122

PM7_Global_Softness_ev 0.242600679281902

PM7_Chemical_Potential_ev -4.049

PM7_Electronigativity_ev 4.049

PM7_Back_Donation_Energy_ev -1.0305

PM7_Electrophilicity_ev 1.9886464095099465

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-[[(2~{S})-1-[(2~{S})-2-[[(2~{S})-4-amino-2-[[(2~{S})-1-[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-phenyl-propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxo-butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methyl-pentanoate

SMILES c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)[O-])CC(C)C)Cc4ccc(cc4)O)C)CC(=O)N)NC(=O)C(CCSC)NC(=O)C(Cc5ccc(cc5)O)[NH3+]

Canonical_SMILES CSCC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)Cc1ccc(cc1)O)C)CC(=O)N)Cc1ccccc1)NC(=O)[C@H](Cc1ccc(cc1)O)[NH3+]

InChI 1/C55H74N10O13S/c1-31(2)26-43(55(77)78)63-50(72)40(28-35-16-20-37(67)21-17-35)60-51(73)44-12-8-23-64(44)53(75)32(3)58-49(71)41(30-46(57)68)61-52(74)45-13-9-24-65(45)54(76)42(29-33-10-6-5-7-11-33)62-48(70)39(22-25-79-4)59-47(69)38(56)27-34-14-18-36(66)19-15-34/h5-7,10-11,14-21,31-32,38-45,66-67H,8-9,12-13,22-30,56H2,1-4H3,(H2,57,68)(H,58,71)(H,59,69)(H,60,73)(H,61,74)(H,62,70)(H,63,72)(H,77,78)/f/h56,58-63H,57H2

InChI_3D 1S/C55H74N10O13S/c1-31(2)26-43(55(77)78)63-50(72)40(28-35-16-20-37(67)21-17-35)60-51(73)44-12-8-23-64(44)53(75)32(3)58-49(71)41(30-46(57)68)61-52(74)45-13-9-24-65(45)54(76)42(29-33-10-6-5-7-11-33)62-48(70)39(22-25-79-4)59-47(69)38(56)27-34-14-18-36(66)19-15-34/h5-7,10-11,14-21,31-32,38-45,66-67H,8-9,12-13,22-30,56H2,1-4H3,(H2,57,68)(H,58,71)(H,59,69)(H,60,73)(H,61,74)(H,62,70)(H,63,72)(H,77,78)/p+1/t32-,38-,39-,40-,41-,42-,43-,44-,45-/m0/s1

AuxInfo 1/1/N:38,39,37,40,1,2,3,30,29,4,5,32,31,6,7,8,9,10,11,12,13,45,33,34,47,46,42,43,41,44,55,48,14,15,16,17,18,52,51,53,50,49,54,36,35,23,26,25,24,27,20,19,21,22,28,59,58,62,64,61,60,63,65,56,57,76,77,70,73,72,71,74,67,66,68,69,75,78,79/E:(1,2)(6,7)(10,11)(14,15)(16,17)(18,19)(20,21)(77,78)/F:m/E:m/rA:153cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNNNNNOOOOOOOOOOOOO-SHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6;s7;d8;s9;d4s5;s6d7;s8d9;s10d11;s12d13;;;;;;;;;;;;;s29;s30;s30;s29;s19s31;s20s32;;;;;s14;s15;s16;s23;;;s45;s21s37;s22s41;s24s44;s25s45;s26s42;s27s43;s28s46;s38s39s46;s21s33s36;s22s34s35;s23;s52;s19s50;s20s53;s24s48;s25s49;s26s51;s27s54;d19;d20;d21;d22;d23;d24;d25;d26;d27;d28;s17;s18;s28;s40s47;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s49;s50;s51;s52;s53;s54;s55;s58;s58;s59;s59;s60;s61;s62;s63;s64;s65;s76;s77;s59;/rC:4.8346,5.0544,0;4.839,4.0544,0;3.9692,5.5556,0;3.9692,3.5505,0;3.0994,5.0517,0;1.4538,7.8717,0;.584,9.3729,0;8.9803,-8.1886,0;7.255,-8.3714,0;2.3236,8.3756,0;1.4538,9.8768,0;9.0863,-9.1882,0;7.3609,-9.371,0;3.0951,4.0466,0;.5884,8.3729,0;8.0652,-7.7852,0;2.328,9.3807,0;8.2771,-9.7845,0;2.9108,.2372,0;6.2716,-5.0932,0;4.609,-4.2098,0;.4993,2.5426,0;4.743,.6599,0;3.5181,-2.0786,0;-.1368,3.9077,0;-.6408,6.505,0;7.7491,-4.8019,0;10.3854,-5.0254,0;;6.9804,-1.872,0;1.0015,0,0;7.5689,-2.6824,0;6.0302,-2.1833,0;-.3065,.9518,0;1.3133,.9518,0;6.982,-3.4939,0;2.7833,-3.3932,0;9.3695,-2.3857,0;10.6894,-1.8778,0;-4.0992,2.7676,0;2.2298,3.5452,0;-.2768,7.8715,0;7.9599,-6.7908,0;4.3347,-.253,0;-1.5034,4.2716,0;9.8775,-3.7055,0;-2.3686,3.7703,0;3.6961,-3.8015,0;1.3645,3.0439,0;3.9264,-1.1658,0;-.6381,4.7729,0;-1.1421,7.3702,0;7.8545,-5.7964,0;9.4715,-4.6194,0;10.2834,-2.7916,0;6.0265,-3.1837,0;.5008,1.5426,0;5.7378,.7627,0;-2.0073,6.8689,0;3.0136,-.7575,0;6.8601,-5.9018,0;4.1045,-2.8887,0;.8632,3.9092,0;-1.1394,5.6382,0;8.5576,-4.2135,0;3.7208,.8236,0;5.2772,-5.1986,0;4.7118,-5.2045,0;-.3675,3.0413,0;4.1567,1.4699,0;2.5234,-2.1814,0;-.6355,3.0409,0;.3592,6.5065,0;6.8352,-4.396,0;10.4908,-6.0198,0;3.1932,9.8821,0;8.3825,-10.7789,0;11.1939,-4.4369,0;-3.2339,3.2689,0;5.2672,5.3051,0;5.2728,3.8057,0;3.9692,6.0556,0;3.9715,3.0505,0;2.6668,5.3023,0;1.4538,7.3717,0;.1502,9.6216,0;9.3842,-7.8937,0;6.7984,-8.1678,0;2.7562,8.125,0;1.4515,10.3768,0;9.5438,-9.3898,0;6.9558,-9.664,0;.0518,-.4973,0;-.4893,-.1031,0;7.4133,-1.6217,0;6.7764,-1.4155,0;1.4904,-.1047,0;.9488,-.4972,0;7.941,-3.0164,0;7.9403,-2.3476,0;5.926,-1.6943,0;5.5328,-2.2347,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;7.4154,-3.7433,0;2.9875,-2.9368,0;2.5791,-3.8496,0;2.3269,-3.189,0;9.1666,-2.8426,0;9.5725,-1.9287,0;8.9126,-2.1827,0;11.1463,-2.0807,0;10.2324,-1.6748,0;10.8924,-1.4208,0;-4.3498,3.2003,0;-3.8485,2.335,0;-4.5318,2.517,0;2.4805,3.1126,0;1.9791,3.9779,0;-.5275,8.3042,0;-.0262,7.4389,0;7.4627,-6.8435,0;8.4571,-6.7381,0;4.7911,-.4571,0;3.8783,-.0488,0;-1.2527,3.839,0;-1.754,4.7042,0;10.3344,-3.9085,0;9.4205,-3.5026,0;-2.6193,4.2029,0;-2.118,3.3376,0;3.492,-4.2579,0;1.6152,2.6113,0;4.3828,-1.37,0;-.2055,5.0236,0;-1.3927,7.8029,0;8.3517,-5.7437,0;9.2685,-5.0764,0;10.7404,-2.9946,0;6.0309,.3577,0;5.9419,1.2191,0;-2.258,7.3015,0;-2.44,6.6182,0;2.6085,-1.0507,0;6.6571,-6.3587,0;4.6018,-2.8373,0;1.1125,4.3426,0;-1.6394,5.6374,0;8.5049,-3.7163,0;3.6266,9.6327,0;8.8394,-10.9819,0;-1.7567,6.4363,0;

Duplicates DB17352_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17352_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17352_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17352_p7.sdf

Formula	C₅₅H₇₄N₁₀O₁₃S
MW	1115.31
InChIKey	IBNSYSWDJJQKSY-HVNWYKTFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	154
Number_Heavy_Atoms	79
Number_Rings	5
Number_Bonds	158
Rotat_Bonds	39
Unbranched_Chain	4
Chiral_Centers	9
ONatoms	23
HB_Donor	11
HB_Acceptor	13
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	23
Lipinski_Violations	3
XLogP3	0
XLogP	0.12
logP	2.3276
PSA	389.01
MR	301.52
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-569.53607
PM7_Total_Energy_ev	-13636.27452
PM7_Electronic_Energy_ev	-230118.77296
PM7_Dipole_Debye	5.62145
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.171
PM7_LUMO_Energy_ev	0.073
PM7_COSMO_Area_square_ang	762.55
PM7_COSMO_Volue_cubic_ang	1382.73
PM7_Electron_Affinity_ev	-0.073
PM7_Ionization_Energy_ev	8.171
PM7_Energy_Gap_ev	8.244
PM7_Global_Hardness_ev	4.122
PM7_Global_Softness_ev	0.242600679281902
PM7_Chemical_Potential_ev	-4.049
PM7_Electronigativity_ev	4.049
PM7_Back_Donation_Energy_ev	-1.0305
PM7_Electrophilicity_ev	1.9886464095099465
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[[(2~{S})-1-[(2~{S})-2-[[(2~{S})-4-amino-2-[[(2~{S})-1-[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-phenyl-propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxo-butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methyl-pentanoate
SMILES	c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)[O-])CC(C)C)Cc4ccc(cc4)O)C)CC(=O)N)NC(=O)C(CCSC)NC(=O)C(Cc5ccc(cc5)O)[NH3+]
Canonical_SMILES	CSCC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)Cc1ccc(cc1)O)C)CC(=O)N)Cc1ccccc1)NC(=O)[C@H](Cc1ccc(cc1)O)[NH3+]
InChI	1/C55H74N10O13S/c1-31(2)26-43(55(77)78)63-50(72)40(28-35-16-20-37(67)21-17-35)60-51(73)44-12-8-23-64(44)53(75)32(3)58-49(71)41(30-46(57)68)61-52(74)45-13-9-24-65(45)54(76)42(29-33-10-6-5-7-11-33)62-48(70)39(22-25-79-4)59-47(69)38(56)27-34-14-18-36(66)19-15-34/h5-7,10-11,14-21,31-32,38-45,66-67H,8-9,12-13,22-30,56H2,1-4H3,(H2,57,68)(H,58,71)(H,59,69)(H,60,73)(H,61,74)(H,62,70)(H,63,72)(H,77,78)/f/h56,58-63H,57H2
InChI_3D	1S/C55H74N10O13S/c1-31(2)26-43(55(77)78)63-50(72)40(28-35-16-20-37(67)21-17-35)60-51(73)44-12-8-23-64(44)53(75)32(3)58-49(71)41(30-46(57)68)61-52(74)45-13-9-24-65(45)54(76)42(29-33-10-6-5-7-11-33)62-48(70)39(22-25-79-4)59-47(69)38(56)27-34-14-18-36(66)19-15-34/h5-7,10-11,14-21,31-32,38-45,66-67H,8-9,12-13,22-30,56H2,1-4H3,(H2,57,68)(H,58,71)(H,59,69)(H,60,73)(H,61,74)(H,62,70)(H,63,72)(H,77,78)/p+1/t32-,38-,39-,40-,41-,42-,43-,44-,45-/m0/s1
AuxInfo	1/1/N:38,39,37,40,1,2,3,30,29,4,5,32,31,6,7,8,9,10,11,12,13,45,33,34,47,46,42,43,41,44,55,48,14,15,16,17,18,52,51,53,50,49,54,36,35,23,26,25,24,27,20,19,21,22,28,59,58,62,64,61,60,63,65,56,57,76,77,70,73,72,71,74,67,66,68,69,75,78,79/E:(1,2)(6,7)(10,11)(14,15)(16,17)(18,19)(20,21)(77,78)/F:m/E:m/rA:153cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNNNNNOOOOOOOOOOOOO-SHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6;s7;d8;s9;d4s5;s6d7;s8d9;s10d11;s12d13;;;;;;;;;;;;;s29;s30;s30;s29;s19s31;s20s32;;;;;s14;s15;s16;s23;;;s45;s21s37;s22s41;s24s44;s25s45;s26s42;s27s43;s28s46;s38s39s46;s21s33s36;s22s34s35;s23;s52;s19s50;s20s53;s24s48;s25s49;s26s51;s27s54;d19;d20;d21;d22;d23;d24;d25;d26;d27;d28;s17;s18;s28;s40s47;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s49;s50;s51;s52;s53;s54;s55;s58;s58;s59;s59;s60;s61;s62;s63;s64;s65;s76;s77;s59;/rC:4.8346,5.0544,0;4.839,4.0544,0;3.9692,5.5556,0;3.9692,3.5505,0;3.0994,5.0517,0;1.4538,7.8717,0;.584,9.3729,0;8.9803,-8.1886,0;7.255,-8.3714,0;2.3236,8.3756,0;1.4538,9.8768,0;9.0863,-9.1882,0;7.3609,-9.371,0;3.0951,4.0466,0;.5884,8.3729,0;8.0652,-7.7852,0;2.328,9.3807,0;8.2771,-9.7845,0;2.9108,.2372,0;6.2716,-5.0932,0;4.609,-4.2098,0;.4993,2.5426,0;4.743,.6599,0;3.5181,-2.0786,0;-.1368,3.9077,0;-.6408,6.505,0;7.7491,-4.8019,0;10.3854,-5.0254,0;;6.9804,-1.872,0;1.0015,0,0;7.5689,-2.6824,0;6.0302,-2.1833,0;-.3065,.9518,0;1.3133,.9518,0;6.982,-3.4939,0;2.7833,-3.3932,0;9.3695,-2.3857,0;10.6894,-1.8778,0;-4.0992,2.7676,0;2.2298,3.5452,0;-.2768,7.8715,0;7.9599,-6.7908,0;4.3347,-.253,0;-1.5034,4.2716,0;9.8775,-3.7055,0;-2.3686,3.7703,0;3.6961,-3.8015,0;1.3645,3.0439,0;3.9264,-1.1658,0;-.6381,4.7729,0;-1.1421,7.3702,0;7.8545,-5.7964,0;9.4715,-4.6194,0;10.2834,-2.7916,0;6.0265,-3.1837,0;.5008,1.5426,0;5.7378,.7627,0;-2.0073,6.8689,0;3.0136,-.7575,0;6.8601,-5.9018,0;4.1045,-2.8887,0;.8632,3.9092,0;-1.1394,5.6382,0;8.5576,-4.2135,0;3.7208,.8236,0;5.2772,-5.1986,0;4.7118,-5.2045,0;-.3675,3.0413,0;4.1567,1.4699,0;2.5234,-2.1814,0;-.6355,3.0409,0;.3592,6.5065,0;6.8352,-4.396,0;10.4908,-6.0198,0;3.1932,9.8821,0;8.3825,-10.7789,0;11.1939,-4.4369,0;-3.2339,3.2689,0;5.2672,5.3051,0;5.2728,3.8057,0;3.9692,6.0556,0;3.9715,3.0505,0;2.6668,5.3023,0;1.4538,7.3717,0;.1502,9.6216,0;9.3842,-7.8937,0;6.7984,-8.1678,0;2.7562,8.125,0;1.4515,10.3768,0;9.5438,-9.3898,0;6.9558,-9.664,0;.0518,-.4973,0;-.4893,-.1031,0;7.4133,-1.6217,0;6.7764,-1.4155,0;1.4904,-.1047,0;.9488,-.4972,0;7.941,-3.0164,0;7.9403,-2.3476,0;5.926,-1.6943,0;5.5328,-2.2347,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;7.4154,-3.7433,0;2.9875,-2.9368,0;2.5791,-3.8496,0;2.3269,-3.189,0;9.1666,-2.8426,0;9.5725,-1.9287,0;8.9126,-2.1827,0;11.1463,-2.0807,0;10.2324,-1.6748,0;10.8924,-1.4208,0;-4.3498,3.2003,0;-3.8485,2.335,0;-4.5318,2.517,0;2.4805,3.1126,0;1.9791,3.9779,0;-.5275,8.3042,0;-.0262,7.4389,0;7.4627,-6.8435,0;8.4571,-6.7381,0;4.7911,-.4571,0;3.8783,-.0488,0;-1.2527,3.839,0;-1.754,4.7042,0;10.3344,-3.9085,0;9.4205,-3.5026,0;-2.6193,4.2029,0;-2.118,3.3376,0;3.492,-4.2579,0;1.6152,2.6113,0;4.3828,-1.37,0;-.2055,5.0236,0;-1.3927,7.8029,0;8.3517,-5.7437,0;9.2685,-5.0764,0;10.7404,-2.9946,0;6.0309,.3577,0;5.9419,1.2191,0;-2.258,7.3015,0;-2.44,6.6182,0;2.6085,-1.0507,0;6.6571,-6.3587,0;4.6018,-2.8373,0;1.1125,4.3426,0;-1.6394,5.6374,0;8.5049,-3.7163,0;3.6266,9.6327,0;8.8394,-10.9819,0;-1.7567,6.4363,0;
Duplicates	DB17352_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17352_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17352_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17352_p7.sdf