CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197641 (2540527)

Formula C₃₃H₃₄N₂O₁₁S₂

MW 698.76

InChIKey IAUPZZWJUFVQJA-GEMOIWNANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 48

Number_Rings 4

Number_Bonds 85

Rotat_Bonds 19

Unbranched_Chain 4

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 -1.27

logP 6.4368

PSA 193.81

MR 177.207

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -341.90795

PM7_Total_Energy_ev -8484.88414

PM7_Electronic_Energy_ev -93579.39912

PM7_Dipole_Debye 4.40583

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.186

PM7_LUMO_Energy_ev -0.682

PM7_COSMO_Area_square_ang 589.41

PM7_COSMO_Volue_cubic_ang 809.54

PM7_Electron_Affinity_ev 0.682

PM7_Ionization_Energy_ev 9.186

PM7_Energy_Gap_ev 8.504

PM7_Global_Hardness_ev 4.252

PM7_Global_Softness_ev 0.23518344308560676

PM7_Chemical_Potential_ev -4.934

PM7_Electronigativity_ev 4.934

PM7_Back_Donation_Energy_ev -1.063

PM7_Electrophilicity_ev 2.862694731890875

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

SMILES c1ccc(cc1)CCCOc2cc(ccc2N(CC(=O)O)S(=O)(=O)c3ccc(cc3)OC)N(CC(=O)O)S(=O)(=O)c4ccc(cc4)OC

Canonical_SMILES COc1ccc(cc1)S(=O)(=O)N(c1ccc(c(c1)OCCCc1ccccc1)N(S(=O)(=O)c1ccc(cc1)OC)CC(=O)O)CC(=O)O

InChI 1/C33H34N2O11S2/c1-44-26-11-15-28(16-12-26)47(40,41)34(22-32(36)37)25-10-19-30(31(21-25)46-20-6-9-24-7-4-3-5-8-24)35(23-33(38)39)48(42,43)29-17-13-27(45-2)14-18-29/h3-5,7-8,10-19,21H,6,9,20,22-23H2,1-2H3,(H,36,37)(H,38,39)/f/h36,38H

InChI_3D 1S/C33H34N2O11S2/c1-44-26-11-15-28(16-12-26)47(40,41)34(22-32(36)37)25-10-19-30(31(21-25)46-20-6-9-24-7-4-3-5-8-24)35(23-33(38)39)48(42,43)29-17-13-27(45-2)14-18-29/h3-5,7-8,10-19,21H,6,9,20,22-23H2,1-2H3,(H,36,37)(H,38,39)

AuxInfo 1/1/N:27,28,1,2,3,32,4,5,29,6,8,9,10,11,12,13,14,15,7,33,16,30,31,17,18,20,21,23,24,19,22,25,26,34,35,36,42,37,43,38,39,40,41,44,45,46,47,48/E:(4,5)(7,8)(11,12)(13,14)(15,16)(17,18)(36,37)(38,39)(40,41)(42,43)/F:27,28,1,2,3,32,4,5,29,6,8,9,10,11,12,13,14,15,7,33,16,30,31,17,18,20,21,23,24,19,22,25,26,34,35,42,36,43,37,38,39,40,41,44,45,46,47,48/E:(4,5)(7,8)(11,12)(13,14)(15,16)(17,18)(40,41)(42,43)/CRV:47.6,48.6/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;;d8;s9;d10;s11;;d4s5;s6d16;s7;s8d9;s10d11;s16d19;s12d13;s14d15;;;;;s17;s25;s26;s29;s32;s18s30;s19s31;d25;d26;;;;;s25;s26;s20s27;s21s28;s22s33;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;s30;s30;s31;s31;s32;s32;s33;s33;s42;s43;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.6071,7.5156,0;1.7425,8.0181,0;4.9994,2.1311,0;3.2644,2.1286,0;-.8497,11.5335,0;.8853,11.5284,0;4.9979,3.1363,0;3.2629,3.1338,0;-.8527,10.5283,0;.8823,10.5232,0;1.7395,6.013,0;0,2.0104,0;2.61,6.5156,0;.872,7.5155,0;4.1326,1.6324,0;.0192,12.0285,0;.866,6.5104,0;4.1297,3.6428,0;.0133,10.0181,0;5.8574,6.6453,0;-1.7276,7.0232,0;5.0008,.1336,0;-.8423,13.531,0;0,3.0104,0;4.9921,6.144,0;-.8601,7.5206,0;0,4.0104,0;0,5.0104,0;4.1268,5.6428,0;.0074,8.0181,0;6.7241,6.1465,0;-2.5921,7.5258,0;5.1282,4.6442,0;3.1282,4.6413,0;1.0104,9.0151,0;-.9896,9.021,0;5.8559,7.6453,0;-1.7305,6.0232,0;4.1341,.6324,0;.0222,13.0285,0;0,6.0104,0;4.1282,4.6428,0;.0104,9.0181,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0401,7.7656,0;1.7432,8.5181,0;5.4324,1.8811,0;2.8321,1.8774,0;-1.2816,11.7854,0;1.3187,11.7778,0;5.4313,3.3857,0;2.8288,3.3819,0;-1.2872,10.2809,0;1.3153,10.2732,0;1.7409,5.513,0;5.2502,.567,0;4.7514,-.2997,0;5.4342,-.1157,0;-1.0936,13.0987,0;-1.2746,13.7823,0;-.5911,13.9633,0;-.5,3.0104,0;.5,3.0104,0;5.2427,5.7114,0;4.7415,6.5767,0;-1.1088,7.9544,0;-.6114,7.0869,0;-.5,4.0104,0;.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;6.2886,7.8959,0;-2.1643,5.7745,0;

Duplicates CHEMBL5197641

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197641.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197641.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197641.sdf

Formula	C₃₃H₃₄N₂O₁₁S₂
MW	698.76
InChIKey	IAUPZZWJUFVQJA-GEMOIWNANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	48
Number_Rings	4
Number_Bonds	85
Rotat_Bonds	19
Unbranched_Chain	4
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	-1.27
logP	6.4368
PSA	193.81
MR	177.207
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-341.90795
PM7_Total_Energy_ev	-8484.88414
PM7_Electronic_Energy_ev	-93579.39912
PM7_Dipole_Debye	4.40583
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.186
PM7_LUMO_Energy_ev	-0.682
PM7_COSMO_Area_square_ang	589.41
PM7_COSMO_Volue_cubic_ang	809.54
PM7_Electron_Affinity_ev	0.682
PM7_Ionization_Energy_ev	9.186
PM7_Energy_Gap_ev	8.504
PM7_Global_Hardness_ev	4.252
PM7_Global_Softness_ev	0.23518344308560676
PM7_Chemical_Potential_ev	-4.934
PM7_Electronigativity_ev	4.934
PM7_Back_Donation_Energy_ev	-1.063
PM7_Electrophilicity_ev	2.862694731890875
OPENEYE_Name	2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonyl-amino]-~{N}-(4-methoxyphenyl)sulfonyl-3-(3-phenylpropoxy)anilino]acetic acid
SMILES	c1ccc(cc1)CCCOc2cc(ccc2N(CC(=O)O)S(=O)(=O)c3ccc(cc3)OC)N(CC(=O)O)S(=O)(=O)c4ccc(cc4)OC
Canonical_SMILES	COc1ccc(cc1)S(=O)(=O)N(c1ccc(c(c1)OCCCc1ccccc1)N(S(=O)(=O)c1ccc(cc1)OC)CC(=O)O)CC(=O)O
InChI	1/C33H34N2O11S2/c1-44-26-11-15-28(16-12-26)47(40,41)34(22-32(36)37)25-10-19-30(31(21-25)46-20-6-9-24-7-4-3-5-8-24)35(23-33(38)39)48(42,43)29-17-13-27(45-2)14-18-29/h3-5,7-8,10-19,21H,6,9,20,22-23H2,1-2H3,(H,36,37)(H,38,39)/f/h36,38H
InChI_3D	1S/C33H34N2O11S2/c1-44-26-11-15-28(16-12-26)47(40,41)34(22-32(36)37)25-10-19-30(31(21-25)46-20-6-9-24-7-4-3-5-8-24)35(23-33(38)39)48(42,43)29-17-13-27(45-2)14-18-29/h3-5,7-8,10-19,21H,6,9,20,22-23H2,1-2H3,(H,36,37)(H,38,39)
AuxInfo	1/1/N:27,28,1,2,3,32,4,5,29,6,8,9,10,11,12,13,14,15,7,33,16,30,31,17,18,20,21,23,24,19,22,25,26,34,35,36,42,37,43,38,39,40,41,44,45,46,47,48/E:(4,5)(7,8)(11,12)(13,14)(15,16)(17,18)(36,37)(38,39)(40,41)(42,43)/F:27,28,1,2,3,32,4,5,29,6,8,9,10,11,12,13,14,15,7,33,16,30,31,17,18,20,21,23,24,19,22,25,26,34,35,42,36,43,37,38,39,40,41,44,45,46,47,48/E:(4,5)(7,8)(11,12)(13,14)(15,16)(17,18)(40,41)(42,43)/CRV:47.6,48.6/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;;d8;s9;d10;s11;;d4s5;s6d16;s7;s8d9;s10d11;s16d19;s12d13;s14d15;;;;;s17;s25;s26;s29;s32;s18s30;s19s31;d25;d26;;;;;s25;s26;s20s27;s21s28;s22s33;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;s30;s30;s31;s31;s32;s32;s33;s33;s42;s43;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.6071,7.5156,0;1.7425,8.0181,0;4.9994,2.1311,0;3.2644,2.1286,0;-.8497,11.5335,0;.8853,11.5284,0;4.9979,3.1363,0;3.2629,3.1338,0;-.8527,10.5283,0;.8823,10.5232,0;1.7395,6.013,0;0,2.0104,0;2.61,6.5156,0;.872,7.5155,0;4.1326,1.6324,0;.0192,12.0285,0;.866,6.5104,0;4.1297,3.6428,0;.0133,10.0181,0;5.8574,6.6453,0;-1.7276,7.0232,0;5.0008,.1336,0;-.8423,13.531,0;0,3.0104,0;4.9921,6.144,0;-.8601,7.5206,0;0,4.0104,0;0,5.0104,0;4.1268,5.6428,0;.0074,8.0181,0;6.7241,6.1465,0;-2.5921,7.5258,0;5.1282,4.6442,0;3.1282,4.6413,0;1.0104,9.0151,0;-.9896,9.021,0;5.8559,7.6453,0;-1.7305,6.0232,0;4.1341,.6324,0;.0222,13.0285,0;0,6.0104,0;4.1282,4.6428,0;.0104,9.0181,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0401,7.7656,0;1.7432,8.5181,0;5.4324,1.8811,0;2.8321,1.8774,0;-1.2816,11.7854,0;1.3187,11.7778,0;5.4313,3.3857,0;2.8288,3.3819,0;-1.2872,10.2809,0;1.3153,10.2732,0;1.7409,5.513,0;5.2502,.567,0;4.7514,-.2997,0;5.4342,-.1157,0;-1.0936,13.0987,0;-1.2746,13.7823,0;-.5911,13.9633,0;-.5,3.0104,0;.5,3.0104,0;5.2427,5.7114,0;4.7415,6.5767,0;-1.1088,7.9544,0;-.6114,7.0869,0;-.5,4.0104,0;.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;6.2886,7.8959,0;-2.1643,5.7745,0;
Duplicates	CHEMBL5197641
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197641.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197641.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197641.sdf