CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195422 (2538141)

Formula C₃₂H₃₂N₂O₁₂S₂

MW 700.73

InChIKey WBAMXRKWJLJJLR-YESWCKIVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 48

Number_Rings 4

Number_Bonds 83

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 14

HB_Donor 2

HB_Acceptor 8

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -1.99

logP 6.0128

PSA 203.04

MR 174.085

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -374.38724

PM7_Total_Energy_ev -8629.93441

PM7_Electronic_Energy_ev -96198.81971

PM7_Dipole_Debye 1.69896

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.94

PM7_LUMO_Energy_ev -0.614

PM7_COSMO_Area_square_ang 563.15

PM7_COSMO_Volue_cubic_ang 782.53

PM7_Electron_Affinity_ev 0.614

PM7_Ionization_Energy_ev 8.94

PM7_Energy_Gap_ev 8.326

PM7_Global_Hardness_ev 4.163

PM7_Global_Softness_ev 0.24021138601969733

PM7_Chemical_Potential_ev -4.777

PM7_Electronigativity_ev 4.777

PM7_Back_Donation_Energy_ev -1.04075

PM7_Electrophilicity_ev 2.740779365841941

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

SMILES c1cc(cc(c1)OC)COc2cc(ccc2N(CC(=O)O)S(=O)(=O)c3ccc(cc3)OC)N(CC(=O)O)S(=O)(=O)c4ccc(cc4)OC

Canonical_SMILES COc1cccc(c1)COc1cc(ccc1N(S(=O)(=O)c1ccc(cc1)OC)CC(=O)O)N(S(=O)(=O)c1ccc(cc1)OC)CC(=O)O

InChI 1/C32H32N2O12S2/c1-43-24-8-12-27(13-9-24)47(39,40)33(19-31(35)36)23-7-16-29(30(18-23)46-21-22-5-4-6-26(17-22)45-3)34(20-32(37)38)48(41,42)28-14-10-25(44-2)11-15-28/h4-18H,19-21H2,1-3H3,(H,35,36)(H,37,38)/f/h35,37H

InChI_3D 1S/C32H32N2O12S2/c1-43-24-8-12-27(13-9-24)47(39,40)33(19-31(35)36)23-7-16-29(30(18-23)46-21-22-5-4-6-26(17-22)45-3)34(20-32(37)38)48(41,42)28-14-10-25(44-2)11-15-28/h4-18H,19-21H2,1-3H3,(H,35,36)(H,37,38)

AuxInfo 1/1/N:27,28,29,1,2,5,3,6,7,8,9,10,11,12,13,4,14,15,31,32,30,16,17,19,20,21,23,24,18,22,25,26,33,34,35,41,36,42,37,38,39,40,43,44,45,46,47,48/E:(8,9)(10,11)(12,13)(14,15)(35,36)(37,38)(39,40)(41,42)/F:27,28,29,1,2,5,3,6,7,8,9,10,11,12,13,4,14,15,31,32,30,16,17,19,20,21,23,24,18,22,25,26,33,34,41,35,42,36,37,38,39,40,43,44,45,46,47,48/E:(8,9)(10,11)(12,13)(14,15)(39,40)(41,42)/CRV:47.6,48.6/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;;d6;s7;d8;s9;;;s2d14;s3d15;s4;s6d7;s8d9;d5s14;s15d18;s10d11;s12d13;;;;;;s16;s25;s26;s17s31;s18s32;d25;d26;;;;;s25;s26;s19s27;s20s28;s21s29;s22s30;s23s33d37d38;s24s34d39d40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s41;s42;/rC:-.8675,.4975,0;;5.2074,.9964,0;5.2088,-.0036,0;-.8675,1.5027,0;7.8275,4.2453,0;6.9643,5.7503,0;6.9525,-4.7588,0;7.8177,-3.2549,0;6.9555,3.7452,0;6.0924,5.2503,0;6.0812,-4.2575,0;6.9464,-2.7536,0;.8675,1.5027,0;3.4722,.9988,0;.8675,.4975,0;4.3435,1.5002,0;4.3376,-.505,0;7.8275,5.2453,0;7.8163,-4.2549,0;0,2.0104,0;3.4648,-.0063,0;6.0835,4.2452,0;6.0737,-3.2524,0;2.6194,4.2552,0;2.6096,-3.2576,0;8.6979,6.7428,0;9.5483,-4.2523,0;-.866,3.5104,0;1.7328,-.0038,0;3.484,3.7527,0;3.4749,-2.7563,0;4.3486,3.2502,0;4.3402,-2.255,0;2.6223,5.2552,0;2.6111,-4.2576,0;5.7135,2.8802,0;4.7186,4.6151,0;5.7057,-1.8869,0;4.7083,-3.6204,0;1.752,3.7577,0;1.7429,-2.7589,0;8.695,5.7428,0;8.6831,-4.7536,0;0,3.0104,0;2.5981,-.505,0;5.216,3.7477,0;5.207,-2.7537,0;-1.3001,.2469,0;0,-.5,0;5.6407,1.2458,0;5.6418,-.2536,0;-1.3012,1.7514,0;8.2601,3.9946,0;6.9665,6.2503,0;6.9539,-5.2588,0;8.2507,-3.0049,0;6.9555,3.2452,0;5.6608,5.5028,0;5.6493,-4.5094,0;6.9471,-2.2536,0;1.3012,1.7514,0;3.0403,1.2508,0;8.1979,6.7442,0;9.1979,6.7413,0;8.6993,7.2428,0;9.2977,-3.8197,0;9.799,-4.685,0;9.981,-4.0017,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;1.4822,-.4364,0;1.9834,.4289,0;3.7353,4.185,0;3.2327,3.3204,0;3.7256,-3.1889,0;3.2243,-2.3236,0;1.3197,4.009,0;1.3102,-3.0095,0;

Duplicates CHEMBL5195422

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195422.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195422.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195422.sdf

Formula	C₃₂H₃₂N₂O₁₂S₂
MW	700.73
InChIKey	WBAMXRKWJLJJLR-YESWCKIVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	48
Number_Rings	4
Number_Bonds	83
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	14
HB_Donor	2
HB_Acceptor	8
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-1.99
logP	6.0128
PSA	203.04
MR	174.085
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-374.38724
PM7_Total_Energy_ev	-8629.93441
PM7_Electronic_Energy_ev	-96198.81971
PM7_Dipole_Debye	1.69896
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.94
PM7_LUMO_Energy_ev	-0.614
PM7_COSMO_Area_square_ang	563.15
PM7_COSMO_Volue_cubic_ang	782.53
PM7_Electron_Affinity_ev	0.614
PM7_Ionization_Energy_ev	8.94
PM7_Energy_Gap_ev	8.326
PM7_Global_Hardness_ev	4.163
PM7_Global_Softness_ev	0.24021138601969733
PM7_Chemical_Potential_ev	-4.777
PM7_Electronigativity_ev	4.777
PM7_Back_Donation_Energy_ev	-1.04075
PM7_Electrophilicity_ev	2.740779365841941
OPENEYE_Name	2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonyl-amino]-3-[(3-methoxyphenyl)methoxy]-~{N}-(4-methoxyphenyl)sulfonyl-anilino]acetic acid
SMILES	c1cc(cc(c1)OC)COc2cc(ccc2N(CC(=O)O)S(=O)(=O)c3ccc(cc3)OC)N(CC(=O)O)S(=O)(=O)c4ccc(cc4)OC
Canonical_SMILES	COc1cccc(c1)COc1cc(ccc1N(S(=O)(=O)c1ccc(cc1)OC)CC(=O)O)N(S(=O)(=O)c1ccc(cc1)OC)CC(=O)O
InChI	1/C32H32N2O12S2/c1-43-24-8-12-27(13-9-24)47(39,40)33(19-31(35)36)23-7-16-29(30(18-23)46-21-22-5-4-6-26(17-22)45-3)34(20-32(37)38)48(41,42)28-14-10-25(44-2)11-15-28/h4-18H,19-21H2,1-3H3,(H,35,36)(H,37,38)/f/h35,37H
InChI_3D	1S/C32H32N2O12S2/c1-43-24-8-12-27(13-9-24)47(39,40)33(19-31(35)36)23-7-16-29(30(18-23)46-21-22-5-4-6-26(17-22)45-3)34(20-32(37)38)48(41,42)28-14-10-25(44-2)11-15-28/h4-18H,19-21H2,1-3H3,(H,35,36)(H,37,38)
AuxInfo	1/1/N:27,28,29,1,2,5,3,6,7,8,9,10,11,12,13,4,14,15,31,32,30,16,17,19,20,21,23,24,18,22,25,26,33,34,35,41,36,42,37,38,39,40,43,44,45,46,47,48/E:(8,9)(10,11)(12,13)(14,15)(35,36)(37,38)(39,40)(41,42)/F:27,28,29,1,2,5,3,6,7,8,9,10,11,12,13,4,14,15,31,32,30,16,17,19,20,21,23,24,18,22,25,26,33,34,41,35,42,36,37,38,39,40,43,44,45,46,47,48/E:(8,9)(10,11)(12,13)(14,15)(39,40)(41,42)/CRV:47.6,48.6/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;;d6;s7;d8;s9;;;s2d14;s3d15;s4;s6d7;s8d9;d5s14;s15d18;s10d11;s12d13;;;;;;s16;s25;s26;s17s31;s18s32;d25;d26;;;;;s25;s26;s19s27;s20s28;s21s29;s22s30;s23s33d37d38;s24s34d39d40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s41;s42;/rC:-.8675,.4975,0;;5.2074,.9964,0;5.2088,-.0036,0;-.8675,1.5027,0;7.8275,4.2453,0;6.9643,5.7503,0;6.9525,-4.7588,0;7.8177,-3.2549,0;6.9555,3.7452,0;6.0924,5.2503,0;6.0812,-4.2575,0;6.9464,-2.7536,0;.8675,1.5027,0;3.4722,.9988,0;.8675,.4975,0;4.3435,1.5002,0;4.3376,-.505,0;7.8275,5.2453,0;7.8163,-4.2549,0;0,2.0104,0;3.4648,-.0063,0;6.0835,4.2452,0;6.0737,-3.2524,0;2.6194,4.2552,0;2.6096,-3.2576,0;8.6979,6.7428,0;9.5483,-4.2523,0;-.866,3.5104,0;1.7328,-.0038,0;3.484,3.7527,0;3.4749,-2.7563,0;4.3486,3.2502,0;4.3402,-2.255,0;2.6223,5.2552,0;2.6111,-4.2576,0;5.7135,2.8802,0;4.7186,4.6151,0;5.7057,-1.8869,0;4.7083,-3.6204,0;1.752,3.7577,0;1.7429,-2.7589,0;8.695,5.7428,0;8.6831,-4.7536,0;0,3.0104,0;2.5981,-.505,0;5.216,3.7477,0;5.207,-2.7537,0;-1.3001,.2469,0;0,-.5,0;5.6407,1.2458,0;5.6418,-.2536,0;-1.3012,1.7514,0;8.2601,3.9946,0;6.9665,6.2503,0;6.9539,-5.2588,0;8.2507,-3.0049,0;6.9555,3.2452,0;5.6608,5.5028,0;5.6493,-4.5094,0;6.9471,-2.2536,0;1.3012,1.7514,0;3.0403,1.2508,0;8.1979,6.7442,0;9.1979,6.7413,0;8.6993,7.2428,0;9.2977,-3.8197,0;9.799,-4.685,0;9.981,-4.0017,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;1.4822,-.4364,0;1.9834,.4289,0;3.7353,4.185,0;3.2327,3.3204,0;3.7256,-3.1889,0;3.2243,-2.3236,0;1.3197,4.009,0;1.3102,-3.0095,0;
Duplicates	CHEMBL5195422
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195422.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195422.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195422.sdf