CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193234 (2535711)

Formula C₃₁H₃₀N₂O₁₁S₂

MW 670.7

InChIKey PKIDBIBKRRBDIS-XWQTZBKQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 46

Number_Rings 4

Number_Bonds 79

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 -1.85

logP 6.0042

PSA 193.81

MR 167.593

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -334.78159

PM7_Total_Energy_ev -8185.11522

PM7_Electronic_Energy_ev -87243.96191

PM7_Dipole_Debye 1.89341

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.99

PM7_LUMO_Energy_ev -0.685

PM7_COSMO_Area_square_ang 552.82

PM7_COSMO_Volue_cubic_ang 756.18

PM7_Electron_Affinity_ev 0.685

PM7_Ionization_Energy_ev 8.99

PM7_Energy_Gap_ev 8.305

PM7_Global_Hardness_ev 4.1525

PM7_Global_Softness_ev 0.2408187838651415

PM7_Chemical_Potential_ev -4.8375

PM7_Electronigativity_ev 4.8375

PM7_Back_Donation_Energy_ev -1.038125

PM7_Electrophilicity_ev 2.8177490969295604

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

SMILES c1ccc(cc1)OCc2cc(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)COc1ccccc1)N(S(=O)(=O)c1ccc(cc1)OC)CC(=O)O)CC(=O)O

InChI 1/C31H30N2O11S2/c1-42-24-9-13-27(14-10-24)45(38,39)32(19-30(34)35)23-8-17-29(22(18-23)21-44-26-6-4-3-5-7-26)33(20-31(36)37)46(40,41)28-15-11-25(43-2)12-16-28/h3-18H,19-21H2,1-2H3,(H,34,35)(H,36,37)/f/h34,36H

InChI_3D 1S/C31H30N2O11S2/c1-42-24-9-13-27(14-10-24)45(38,39)32(19-30(34)35)23-8-17-29(22(18-23)21-44-26-6-4-3-5-7-26)33(20-31(36)37)46(40,41)28-15-11-25(43-2)12-16-28/h3-18H,19-21H2,1-2H3,(H,34,35)(H,36,37)

AuxInfo 1/1/N:27,28,1,2,3,6,7,4,8,9,10,11,12,13,14,15,5,16,30,31,29,17,18,20,21,22,23,24,19,25,26,32,33,34,40,35,41,36,37,38,39,42,43,44,45,46/E:(4,5)(6,7)(9,10)(11,12)(13,14)(15,16)(34,35)(36,37)(38,39)(40,41)/F:27,28,1,2,3,6,7,4,8,9,10,11,12,13,14,15,5,16,30,31,29,17,18,20,21,22,23,24,19,25,26,32,33,40,34,41,35,36,37,38,39,42,43,44,45,46/E:(4,5)(6,7)(9,10)(11,12)(13,14)(15,16)(38,39)(40,41)/CRV:45.6,46.6/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;;;d8;s9;d10;s11;;s16;s4d16;s5d17;s8d9;s10d11;d6s7;s12d13;s14d15;;;;;s17;s25;s26;s18s30;s19s31;d25;d26;;;;;s25;s26;s20s27;s21s28;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;3.473,5.0052,0;2.604,5.5104,0;-.8675,1.5027,0;.8675,1.5027,0;7.596,5.6258,0;8.4591,4.1207,0;1.094,9.4053,0;-.641,9.4105,0;6.724,5.1257,0;7.5871,3.6206,0;1.091,8.4001,0;-.644,8.4053,0;2.6011,3.5052,0;1.7321,4.0104,0;3.4672,4.0052,0;1.7291,5.0155,0;8.4591,5.1207,0;.228,9.9054,0;0,2.0104,0;6.7151,4.1206,0;.222,7.895,0;4.9742,1.1257,0;-1.5189,4.9001,0;9.3296,6.6181,0;-.6336,11.4079,0;.866,3.5104,0;4.9772,2.1257,0;-.6514,5.3976,0;4.9801,3.1257,0;.2161,5.895,0;5.8388,.6232,0;-2.3834,5.4027,0;5.3502,4.4907,0;6.3451,2.7557,0;1.2191,6.8921,0;-.7809,6.898,0;4.1067,.6283,0;-1.5218,3.9001,0;9.3266,5.6181,0;.2309,10.9054,0;0,3.0104,0;5.8476,3.6232,0;.2191,6.895,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.9071,5.2533,0;2.6069,6.0104,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.5982,6.1258,0;8.8917,3.87,0;1.5274,9.6547,0;-1.0729,9.6624,0;6.2925,5.3783,0;7.5871,3.1206,0;1.524,8.1501,0;-1.0784,8.1578,0;2.6003,3.0052,0;8.8296,6.6196,0;9.8296,6.6166,0;9.3311,7.1181,0;-.8849,10.9757,0;-.3824,11.8402,0;-1.0659,11.6592,0;.616,3.9434,0;1.116,3.0774,0;5.4772,2.1243,0;4.4772,2.1272,0;-.9001,5.8313,0;-.4026,4.9638,0;4.1053,.1283,0;-1.9556,3.6514,0;

Duplicates CHEMBL5193234

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193234.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193234.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193234.sdf

Formula	C₃₁H₃₀N₂O₁₁S₂
MW	670.7
InChIKey	PKIDBIBKRRBDIS-XWQTZBKQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	46
Number_Rings	4
Number_Bonds	79
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	-1.85
logP	6.0042
PSA	193.81
MR	167.593
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-334.78159
PM7_Total_Energy_ev	-8185.11522
PM7_Electronic_Energy_ev	-87243.96191
PM7_Dipole_Debye	1.89341
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.99
PM7_LUMO_Energy_ev	-0.685
PM7_COSMO_Area_square_ang	552.82
PM7_COSMO_Volue_cubic_ang	756.18
PM7_Electron_Affinity_ev	0.685
PM7_Ionization_Energy_ev	8.99
PM7_Energy_Gap_ev	8.305
PM7_Global_Hardness_ev	4.1525
PM7_Global_Softness_ev	0.2408187838651415
PM7_Chemical_Potential_ev	-4.8375
PM7_Electronigativity_ev	4.8375
PM7_Back_Donation_Energy_ev	-1.038125
PM7_Electrophilicity_ev	2.8177490969295604
OPENEYE_Name	2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonyl-amino]-~{N}-(4-methoxyphenyl)sulfonyl-3-(phenoxymethyl)anilino]acetic acid
SMILES	c1ccc(cc1)OCc2cc(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)COc1ccccc1)N(S(=O)(=O)c1ccc(cc1)OC)CC(=O)O)CC(=O)O
InChI	1/C31H30N2O11S2/c1-42-24-9-13-27(14-10-24)45(38,39)32(19-30(34)35)23-8-17-29(22(18-23)21-44-26-6-4-3-5-7-26)33(20-31(36)37)46(40,41)28-15-11-25(43-2)12-16-28/h3-18H,19-21H2,1-2H3,(H,34,35)(H,36,37)/f/h34,36H
InChI_3D	1S/C31H30N2O11S2/c1-42-24-9-13-27(14-10-24)45(38,39)32(19-30(34)35)23-8-17-29(22(18-23)21-44-26-6-4-3-5-7-26)33(20-31(36)37)46(40,41)28-15-11-25(43-2)12-16-28/h3-18H,19-21H2,1-2H3,(H,34,35)(H,36,37)
AuxInfo	1/1/N:27,28,1,2,3,6,7,4,8,9,10,11,12,13,14,15,5,16,30,31,29,17,18,20,21,22,23,24,19,25,26,32,33,34,40,35,41,36,37,38,39,42,43,44,45,46/E:(4,5)(6,7)(9,10)(11,12)(13,14)(15,16)(34,35)(36,37)(38,39)(40,41)/F:27,28,1,2,3,6,7,4,8,9,10,11,12,13,14,15,5,16,30,31,29,17,18,20,21,22,23,24,19,25,26,32,33,40,34,41,35,36,37,38,39,42,43,44,45,46/E:(4,5)(6,7)(9,10)(11,12)(13,14)(15,16)(38,39)(40,41)/CRV:45.6,46.6/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;;;d8;s9;d10;s11;;s16;s4d16;s5d17;s8d9;s10d11;d6s7;s12d13;s14d15;;;;;s17;s25;s26;s18s30;s19s31;d25;d26;;;;;s25;s26;s20s27;s21s28;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;3.473,5.0052,0;2.604,5.5104,0;-.8675,1.5027,0;.8675,1.5027,0;7.596,5.6258,0;8.4591,4.1207,0;1.094,9.4053,0;-.641,9.4105,0;6.724,5.1257,0;7.5871,3.6206,0;1.091,8.4001,0;-.644,8.4053,0;2.6011,3.5052,0;1.7321,4.0104,0;3.4672,4.0052,0;1.7291,5.0155,0;8.4591,5.1207,0;.228,9.9054,0;0,2.0104,0;6.7151,4.1206,0;.222,7.895,0;4.9742,1.1257,0;-1.5189,4.9001,0;9.3296,6.6181,0;-.6336,11.4079,0;.866,3.5104,0;4.9772,2.1257,0;-.6514,5.3976,0;4.9801,3.1257,0;.2161,5.895,0;5.8388,.6232,0;-2.3834,5.4027,0;5.3502,4.4907,0;6.3451,2.7557,0;1.2191,6.8921,0;-.7809,6.898,0;4.1067,.6283,0;-1.5218,3.9001,0;9.3266,5.6181,0;.2309,10.9054,0;0,3.0104,0;5.8476,3.6232,0;.2191,6.895,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.9071,5.2533,0;2.6069,6.0104,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.5982,6.1258,0;8.8917,3.87,0;1.5274,9.6547,0;-1.0729,9.6624,0;6.2925,5.3783,0;7.5871,3.1206,0;1.524,8.1501,0;-1.0784,8.1578,0;2.6003,3.0052,0;8.8296,6.6196,0;9.8296,6.6166,0;9.3311,7.1181,0;-.8849,10.9757,0;-.3824,11.8402,0;-1.0659,11.6592,0;.616,3.9434,0;1.116,3.0774,0;5.4772,2.1243,0;4.4772,2.1272,0;-.9001,5.8313,0;-.4026,4.9638,0;4.1053,.1283,0;-1.9556,3.6514,0;
Duplicates	CHEMBL5193234
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193234.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193234.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193234.sdf