CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195389 (2538101)

Formula C₃₂H₃₃N₃O₁₀S₂

MW 683.75

InChIKey HLCZXQQIVDPGBD-GEMOIWNANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 47

Number_Rings 4

Number_Bonds 83

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 13

HB_Donor 2

HB_Acceptor 8

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -1.6

logP 6.0616

PSA 187.82

MR 175.308

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -294.49292

PM7_Total_Energy_ev -8239.25998

PM7_Electronic_Energy_ev -93373.2773

PM7_Dipole_Debye 1.87987

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.207

PM7_LUMO_Energy_ev -0.509

PM7_COSMO_Area_square_ang 535.98

PM7_COSMO_Volue_cubic_ang 780.22

PM7_Electron_Affinity_ev 0.509

PM7_Ionization_Energy_ev 8.207

PM7_Energy_Gap_ev 7.698

PM7_Global_Hardness_ev 3.849

PM7_Global_Softness_ev 0.2598077422707197

PM7_Chemical_Potential_ev -4.358

PM7_Electronigativity_ev 4.358

PM7_Back_Donation_Energy_ev -0.96225

PM7_Electrophilicity_ev 2.4671556248376203

OPENEYE_Name 2-[3-[benzyl(methyl)amino]-4-[carboxymethyl-(4-methoxyphenyl)sulfonyl-amino]-~{N}-(4-methoxyphenyl)sulfonyl-anilino]acetic acid

SMILES c1ccc(cc1)CN(c2cc(ccc2N(CC(=O)O)S(=O)(=O)c3ccc(cc3)OC)N(CC(=O)O)S(=O)(=O)c4ccc(cc4)OC)C

Canonical_SMILES COc1ccc(cc1)S(=O)(=O)N(c1ccc(c(c1)N(Cc1ccccc1)C)N(S(=O)(=O)c1ccc(cc1)OC)CC(=O)O)CC(=O)O

InChI 1/C32H33N3O10S2/c1-33(20-23-7-5-4-6-8-23)30-19-24(34(21-31(36)37)46(40,41)27-14-10-25(44-2)11-15-27)9-18-29(30)35(22-32(38)39)47(42,43)28-16-12-26(45-3)13-17-28/h4-19H,20-22H2,1-3H3,(H,36,37)(H,38,39)/f/h36,38H

InChI_3D 1S/C32H33N3O10S2/c1-33(20-23-7-5-4-6-8-23)30-19-24(34(21-31(36)37)46(40,41)27-14-10-25(44-2)11-15-27)9-18-29(30)35(22-32(38)39)47(42,43)28-16-12-26(45-3)13-17-28/h4-19H,20-22H2,1-3H3,(H,36,37)(H,38,39)

AuxInfo 1/1/N:27,28,29,1,2,3,4,5,6,8,9,10,11,12,13,14,15,7,16,30,31,32,17,18,21,22,23,24,19,20,25,26,33,34,35,36,42,37,43,38,39,40,41,44,45,46,47/E:(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(36,37)(38,39)(40,41)(42,43)/F:27,28,29,1,2,3,4,5,6,8,9,10,11,12,13,14,15,7,16,30,31,32,17,18,21,22,23,24,19,20,25,26,33,34,35,42,36,43,37,38,39,40,41,44,45,46,47/E:(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(40,41)(42,43)/CRV:46.6,47.6/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;;d8;s9;d10;s11;;d4s5;s6d16;s7;s16d19;s8d9;s10d11;s12d13;s14d15;;;;;;s17;s25;s26;s20s27s30;s18s31;s19s32;d25;d26;;;;;s25;s26;s21s28;s22s29;s23s34d38d39;s24s35d40d41;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s42;s43;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.2566,5.8906,0;2.392,6.3931,0;7.3812,6.5293,0;8.2509,5.028,0;.8864,10.2803,0;-.8486,10.2854,0;6.5114,6.0254,0;7.3811,4.5241,0;.8834,9.2751,0;-.8516,9.2802,0;2.389,4.388,0;0,2.0104,0;3.2595,4.8906,0;1.5215,5.8905,0;1.5155,4.8854,0;8.2465,6.028,0;.0204,10.7804,0;6.5069,5.0203,0;.0144,8.77,0;4.7792,2.0178,0;-1.7265,5.7751,0;-.866,4.5104,0;9.9786,6.0305,0;-.8412,12.2829,0;0,3.0104,0;4.7778,3.0178,0;-.859,6.2726,0;0,4.0104,0;4.7763,4.0178,0;.0085,6.77,0;5.646,1.519,0;-2.591,6.2777,0;5.1404,5.3843,0;6.1429,3.6537,0;1.0115,7.767,0;-.9885,7.7729,0;3.9139,1.5165,0;-1.7294,4.7751,0;9.1118,6.5293,0;.0233,11.7804,0;5.6416,4.519,0;.0115,7.77,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.6896,6.1406,0;2.3927,6.8931,0;7.3812,7.0293,0;8.6846,4.7792,0;1.3198,10.5297,0;-1.2805,10.5373,0;6.0787,6.2761,0;7.3833,4.0241,0;1.3164,9.0251,0;-1.2861,9.0328,0;2.3904,3.888,0;-.616,4.9434,0;-1.116,4.0774,0;-1.299,4.7604,0;9.7292,5.5971,0;10.2279,6.4639,0;10.4119,5.7811,0;-1.0925,11.8507,0;-.59,12.7152,0;-1.2735,12.5342,0;.5,3.0104,0;-.5,3.0104,0;5.2778,3.0185,0;4.2778,3.017,0;-1.1077,6.7063,0;-.6103,5.8388,0;3.9146,1.0165,0;-2.1632,4.5264,0;

Duplicates CHEMBL5195389

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195389.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195389.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195389.sdf

Formula	C₃₂H₃₃N₃O₁₀S₂
MW	683.75
InChIKey	HLCZXQQIVDPGBD-GEMOIWNANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	47
Number_Rings	4
Number_Bonds	83
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	13
HB_Donor	2
HB_Acceptor	8
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-1.6
logP	6.0616
PSA	187.82
MR	175.308
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-294.49292
PM7_Total_Energy_ev	-8239.25998
PM7_Electronic_Energy_ev	-93373.2773
PM7_Dipole_Debye	1.87987
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.207
PM7_LUMO_Energy_ev	-0.509
PM7_COSMO_Area_square_ang	535.98
PM7_COSMO_Volue_cubic_ang	780.22
PM7_Electron_Affinity_ev	0.509
PM7_Ionization_Energy_ev	8.207
PM7_Energy_Gap_ev	7.698
PM7_Global_Hardness_ev	3.849
PM7_Global_Softness_ev	0.2598077422707197
PM7_Chemical_Potential_ev	-4.358
PM7_Electronigativity_ev	4.358
PM7_Back_Donation_Energy_ev	-0.96225
PM7_Electrophilicity_ev	2.4671556248376203
OPENEYE_Name	2-[3-[benzyl(methyl)amino]-4-[carboxymethyl-(4-methoxyphenyl)sulfonyl-amino]-~{N}-(4-methoxyphenyl)sulfonyl-anilino]acetic acid
SMILES	c1ccc(cc1)CN(c2cc(ccc2N(CC(=O)O)S(=O)(=O)c3ccc(cc3)OC)N(CC(=O)O)S(=O)(=O)c4ccc(cc4)OC)C
Canonical_SMILES	COc1ccc(cc1)S(=O)(=O)N(c1ccc(c(c1)N(Cc1ccccc1)C)N(S(=O)(=O)c1ccc(cc1)OC)CC(=O)O)CC(=O)O
InChI	1/C32H33N3O10S2/c1-33(20-23-7-5-4-6-8-23)30-19-24(34(21-31(36)37)46(40,41)27-14-10-25(44-2)11-15-27)9-18-29(30)35(22-32(38)39)47(42,43)28-16-12-26(45-3)13-17-28/h4-19H,20-22H2,1-3H3,(H,36,37)(H,38,39)/f/h36,38H
InChI_3D	1S/C32H33N3O10S2/c1-33(20-23-7-5-4-6-8-23)30-19-24(34(21-31(36)37)46(40,41)27-14-10-25(44-2)11-15-27)9-18-29(30)35(22-32(38)39)47(42,43)28-16-12-26(45-3)13-17-28/h4-19H,20-22H2,1-3H3,(H,36,37)(H,38,39)
AuxInfo	1/1/N:27,28,29,1,2,3,4,5,6,8,9,10,11,12,13,14,15,7,16,30,31,32,17,18,21,22,23,24,19,20,25,26,33,34,35,36,42,37,43,38,39,40,41,44,45,46,47/E:(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(36,37)(38,39)(40,41)(42,43)/F:27,28,29,1,2,3,4,5,6,8,9,10,11,12,13,14,15,7,16,30,31,32,17,18,21,22,23,24,19,20,25,26,33,34,35,42,36,43,37,38,39,40,41,44,45,46,47/E:(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(40,41)(42,43)/CRV:46.6,47.6/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;;d8;s9;d10;s11;;d4s5;s6d16;s7;s16d19;s8d9;s10d11;s12d13;s14d15;;;;;;s17;s25;s26;s20s27s30;s18s31;s19s32;d25;d26;;;;;s25;s26;s21s28;s22s29;s23s34d38d39;s24s35d40d41;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s42;s43;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.2566,5.8906,0;2.392,6.3931,0;7.3812,6.5293,0;8.2509,5.028,0;.8864,10.2803,0;-.8486,10.2854,0;6.5114,6.0254,0;7.3811,4.5241,0;.8834,9.2751,0;-.8516,9.2802,0;2.389,4.388,0;0,2.0104,0;3.2595,4.8906,0;1.5215,5.8905,0;1.5155,4.8854,0;8.2465,6.028,0;.0204,10.7804,0;6.5069,5.0203,0;.0144,8.77,0;4.7792,2.0178,0;-1.7265,5.7751,0;-.866,4.5104,0;9.9786,6.0305,0;-.8412,12.2829,0;0,3.0104,0;4.7778,3.0178,0;-.859,6.2726,0;0,4.0104,0;4.7763,4.0178,0;.0085,6.77,0;5.646,1.519,0;-2.591,6.2777,0;5.1404,5.3843,0;6.1429,3.6537,0;1.0115,7.767,0;-.9885,7.7729,0;3.9139,1.5165,0;-1.7294,4.7751,0;9.1118,6.5293,0;.0233,11.7804,0;5.6416,4.519,0;.0115,7.77,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.6896,6.1406,0;2.3927,6.8931,0;7.3812,7.0293,0;8.6846,4.7792,0;1.3198,10.5297,0;-1.2805,10.5373,0;6.0787,6.2761,0;7.3833,4.0241,0;1.3164,9.0251,0;-1.2861,9.0328,0;2.3904,3.888,0;-.616,4.9434,0;-1.116,4.0774,0;-1.299,4.7604,0;9.7292,5.5971,0;10.2279,6.4639,0;10.4119,5.7811,0;-1.0925,11.8507,0;-.59,12.7152,0;-1.2735,12.5342,0;.5,3.0104,0;-.5,3.0104,0;5.2778,3.0185,0;4.2778,3.017,0;-1.1077,6.7063,0;-.6103,5.8388,0;3.9146,1.0165,0;-2.1632,4.5264,0;
Duplicates	CHEMBL5195389
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195389.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195389.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195389.sdf