CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193997 (2536557)

Formula C₃₁H₃₀N₂O₉S₂

MW 638.71

InChIKey LLTUWAURQHDLMT-XWQTZBKQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 44

Number_Rings 4

Number_Bonds 77

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 2

HB_Acceptor 8

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -0.97

logP 6.6038

PSA 175.35

MR 164.541

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -273.27625

PM7_Total_Energy_ev -7595.36572

PM7_Electronic_Energy_ev -81607.82928

PM7_Dipole_Debye 10.19474

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.305

PM7_LUMO_Energy_ev -0.738

PM7_COSMO_Area_square_ang 523.26

PM7_COSMO_Volue_cubic_ang 725.76

PM7_Electron_Affinity_ev 0.738

PM7_Ionization_Energy_ev 9.305

PM7_Energy_Gap_ev 8.567

PM7_Global_Hardness_ev 4.2835

PM7_Global_Softness_ev 0.2334539512081242

PM7_Chemical_Potential_ev -5.0215

PM7_Electronigativity_ev 5.0215

PM7_Back_Donation_Energy_ev -1.070875

PM7_Electrophilicity_ev 2.9433246469008987

OPENEYE_Name 2-[3-benzyloxy-4-[carboxymethyl(p-tolylsulfonyl)amino]-~{N}-(p-tolylsulfonyl)anilino]acetic acid

SMILES c1ccc(cc1)COc2cc(ccc2N(CC(=O)O)S(=O)(=O)c3ccc(cc3)C)N(CC(=O)O)S(=O)(=O)c4ccc(cc4)C

Canonical_SMILES Cc1ccc(cc1)S(=O)(=O)N(c1ccc(c(c1)OCc1ccccc1)N(S(=O)(=O)c1ccc(cc1)C)CC(=O)O)CC(=O)O

InChI 1/C31H30N2O9S2/c1-22-8-13-26(14-9-22)43(38,39)32(19-30(34)35)25-12-17-28(29(18-25)42-21-24-6-4-3-5-7-24)33(20-31(36)37)44(40,41)27-15-10-23(2)11-16-27/h3-18H,19-21H2,1-2H3,(H,34,35)(H,36,37)/f/h34,36H

InChI_3D 1S/C31H30N2O9S2/c1-22-8-13-26(14-9-22)43(38,39)32(19-30(34)35)25-12-17-28(29(18-25)42-21-24-6-4-3-5-7-24)33(20-31(36)37)44(40,41)27-15-10-23(2)11-16-27/h3-18H,19-21H2,1-2H3,(H,34,35)(H,36,37)

AuxInfo 1/1/N:27,28,1,2,3,4,5,6,7,8,9,10,12,13,14,15,11,16,30,31,29,17,18,19,20,23,24,21,22,25,26,32,33,34,40,35,41,36,37,38,39,42,43,44/E:(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)(34,35)(36,37)(38,39)(40,41)/F:27,28,1,2,3,4,5,6,7,8,9,10,12,13,14,15,11,16,30,31,29,17,18,19,20,23,24,21,22,25,26,32,33,40,34,41,35,36,37,38,39,42,43,44/E:(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)(38,39)(40,41)/CRV:43.6,44.6/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;;d10;d6;s7;d8;s9;;s6d7;s8d9;d4s5;s10d16;s11;s16d21;s12d13;s14d15;;;s17;s18;s19;s25;s26;s20s30;s21s31;d25;d26;;;;;s25;s26;s22s29;s23s32d36d37;s24s33d38d39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s40;s41;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.0816,6.5283,0;6.9513,5.027,0;-1.4981,9.9104,0;.2369,9.9053,0;2.6071,5.5156,0;1.7425,6.0181,0;5.2118,6.0245,0;6.0815,4.5232,0;-1.5011,8.9052,0;.2339,8.9001,0;1.7395,4.013,0;6.9469,6.0271,0;-.6292,10.4054,0;0,2.0104,0;2.61,4.5156,0;.872,5.5155,0;.866,4.5104,0;5.2073,5.0193,0;-.6351,8.395,0;3.4796,2.0168,0;-2.376,5.4001,0;7.8122,6.5283,0;-.6262,11.4054,0;0,3.0104,0;3.4782,3.0168,0;-1.5085,5.8976,0;3.4767,4.0168,0;-.641,6.395,0;4.3464,1.5181,0;-3.2405,5.9027,0;3.8408,5.3834,0;4.8433,3.6528,0;.3619,7.392,0;-1.638,7.3979,0;2.6143,1.5156,0;-2.3789,4.4001,0;0,4.0104,0;4.342,4.5181,0;-.638,7.395,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.0816,7.0283,0;7.385,4.7783,0;-1.93,10.1623,0;.6703,10.1547,0;3.0401,5.7656,0;1.7432,6.5181,0;4.7792,6.2751,0;6.0837,4.0232,0;-1.9356,8.6578,0;.6669,8.6501,0;1.7409,3.513,0;8.0629,6.0957,0;8.2449,6.7789,0;7.5616,6.961,0;-.1262,11.4039,0;-1.1262,11.4068,0;-.6247,11.9054,0;-.5,3.0104,0;.5,3.0104,0;3.9782,3.0176,0;2.9782,3.0161,0;-1.7572,6.3313,0;-1.2598,5.4638,0;2.6151,1.0156,0;-2.8127,4.1514,0;

Duplicates CHEMBL5193997

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193997.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193997.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193997.sdf

Formula	C₃₁H₃₀N₂O₉S₂
MW	638.71
InChIKey	LLTUWAURQHDLMT-XWQTZBKQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	44
Number_Rings	4
Number_Bonds	77
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	2
HB_Acceptor	8
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-0.97
logP	6.6038
PSA	175.35
MR	164.541
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-273.27625
PM7_Total_Energy_ev	-7595.36572
PM7_Electronic_Energy_ev	-81607.82928
PM7_Dipole_Debye	10.19474
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.305
PM7_LUMO_Energy_ev	-0.738
PM7_COSMO_Area_square_ang	523.26
PM7_COSMO_Volue_cubic_ang	725.76
PM7_Electron_Affinity_ev	0.738
PM7_Ionization_Energy_ev	9.305
PM7_Energy_Gap_ev	8.567
PM7_Global_Hardness_ev	4.2835
PM7_Global_Softness_ev	0.2334539512081242
PM7_Chemical_Potential_ev	-5.0215
PM7_Electronigativity_ev	5.0215
PM7_Back_Donation_Energy_ev	-1.070875
PM7_Electrophilicity_ev	2.9433246469008987
OPENEYE_Name	2-[3-benzyloxy-4-[carboxymethyl(p-tolylsulfonyl)amino]-~{N}-(p-tolylsulfonyl)anilino]acetic acid
SMILES	c1ccc(cc1)COc2cc(ccc2N(CC(=O)O)S(=O)(=O)c3ccc(cc3)C)N(CC(=O)O)S(=O)(=O)c4ccc(cc4)C
Canonical_SMILES	Cc1ccc(cc1)S(=O)(=O)N(c1ccc(c(c1)OCc1ccccc1)N(S(=O)(=O)c1ccc(cc1)C)CC(=O)O)CC(=O)O
InChI	1/C31H30N2O9S2/c1-22-8-13-26(14-9-22)43(38,39)32(19-30(34)35)25-12-17-28(29(18-25)42-21-24-6-4-3-5-7-24)33(20-31(36)37)44(40,41)27-15-10-23(2)11-16-27/h3-18H,19-21H2,1-2H3,(H,34,35)(H,36,37)/f/h34,36H
InChI_3D	1S/C31H30N2O9S2/c1-22-8-13-26(14-9-22)43(38,39)32(19-30(34)35)25-12-17-28(29(18-25)42-21-24-6-4-3-5-7-24)33(20-31(36)37)44(40,41)27-15-10-23(2)11-16-27/h3-18H,19-21H2,1-2H3,(H,34,35)(H,36,37)
AuxInfo	1/1/N:27,28,1,2,3,4,5,6,7,8,9,10,12,13,14,15,11,16,30,31,29,17,18,19,20,23,24,21,22,25,26,32,33,34,40,35,41,36,37,38,39,42,43,44/E:(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)(34,35)(36,37)(38,39)(40,41)/F:27,28,1,2,3,4,5,6,7,8,9,10,12,13,14,15,11,16,30,31,29,17,18,19,20,23,24,21,22,25,26,32,33,40,34,41,35,36,37,38,39,42,43,44/E:(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)(38,39)(40,41)/CRV:43.6,44.6/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;;d10;d6;s7;d8;s9;;s6d7;s8d9;d4s5;s10d16;s11;s16d21;s12d13;s14d15;;;s17;s18;s19;s25;s26;s20s30;s21s31;d25;d26;;;;;s25;s26;s22s29;s23s32d36d37;s24s33d38d39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s40;s41;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.0816,6.5283,0;6.9513,5.027,0;-1.4981,9.9104,0;.2369,9.9053,0;2.6071,5.5156,0;1.7425,6.0181,0;5.2118,6.0245,0;6.0815,4.5232,0;-1.5011,8.9052,0;.2339,8.9001,0;1.7395,4.013,0;6.9469,6.0271,0;-.6292,10.4054,0;0,2.0104,0;2.61,4.5156,0;.872,5.5155,0;.866,4.5104,0;5.2073,5.0193,0;-.6351,8.395,0;3.4796,2.0168,0;-2.376,5.4001,0;7.8122,6.5283,0;-.6262,11.4054,0;0,3.0104,0;3.4782,3.0168,0;-1.5085,5.8976,0;3.4767,4.0168,0;-.641,6.395,0;4.3464,1.5181,0;-3.2405,5.9027,0;3.8408,5.3834,0;4.8433,3.6528,0;.3619,7.392,0;-1.638,7.3979,0;2.6143,1.5156,0;-2.3789,4.4001,0;0,4.0104,0;4.342,4.5181,0;-.638,7.395,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.0816,7.0283,0;7.385,4.7783,0;-1.93,10.1623,0;.6703,10.1547,0;3.0401,5.7656,0;1.7432,6.5181,0;4.7792,6.2751,0;6.0837,4.0232,0;-1.9356,8.6578,0;.6669,8.6501,0;1.7409,3.513,0;8.0629,6.0957,0;8.2449,6.7789,0;7.5616,6.961,0;-.1262,11.4039,0;-1.1262,11.4068,0;-.6247,11.9054,0;-.5,3.0104,0;.5,3.0104,0;3.9782,3.0176,0;2.9782,3.0161,0;-1.7572,6.3313,0;-1.2598,5.4638,0;2.6151,1.0156,0;-2.8127,4.1514,0;
Duplicates	CHEMBL5193997
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193997.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193997.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193997.sdf