CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189014 (2531044)

Formula C₂₄H₂₄N₂O₁₁S₂

MW 580.58

InChIKey MISRHRXSOXNPAQ-XYULLFFJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 13

HB_Donor 3

HB_Acceptor 9

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -4.28

logP 4.1308

PSA 204.81

MR 138.637

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -357.48527

PM7_Total_Energy_ev -7244.64912

PM7_Electronic_Energy_ev -69570.21076

PM7_Dipole_Debye 12.5635

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.264

PM7_LUMO_Energy_ev -0.683

PM7_COSMO_Area_square_ang 470.56

PM7_COSMO_Volue_cubic_ang 632.62

PM7_Electron_Affinity_ev 0.683

PM7_Ionization_Energy_ev 9.264

PM7_Energy_Gap_ev 8.581

PM7_Global_Hardness_ev 4.2905

PM7_Global_Softness_ev 0.23307306840694558

PM7_Chemical_Potential_ev -4.9735

PM7_Electronigativity_ev 4.9735

PM7_Back_Donation_Energy_ev -1.072625

PM7_Electrophilicity_ev 2.882613011304044

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

SMILES c1cc(c(cc1N(CC(=O)O)S(=O)(=O)c2ccc(cc2)OC)O)N(CC(=O)O)S(=O)(=O)c3ccc(cc3)OC

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

InChI 1/C24H24N2O11S2/c1-36-17-4-8-19(9-5-17)38(32,33)25(14-23(28)29)16-3-12-21(22(27)13-16)26(15-24(30)31)39(34,35)20-10-6-18(37-2)7-11-20/h3-13,27H,14-15H2,1-2H3,(H,28,29)(H,30,31)/f/h28,30H

InChI_3D 1S/C24H24N2O11S2/c1-36-17-4-8-19(9-5-17)38(32,33)25(14-23(28)29)16-3-12-21(22(27)13-16)26(15-24(30)31)39(34,35)20-10-6-18(37-2)7-11-20/h3-13,27H,14-15H2,1-2H3,(H,28,29)(H,30,31)

AuxInfo 1/1/N:21,22,1,3,4,5,6,7,8,9,10,2,11,23,24,12,14,15,17,18,13,16,19,20,25,26,33,27,34,28,35,29,30,31,32,36,37,38,39/E:(4,5)(6,7)(8,9)(10,11)(28,29)(30,31)(32,33)(34,35)/F:21,22,1,3,4,5,6,7,8,9,10,2,11,23,24,12,14,15,17,18,13,16,19,20,25,26,33,34,27,35,28,29,30,31,32,36,37,38,39/E:(4,5)(6,7)(8,9)(10,11)(32,33)(34,35)/CRV:38.6,39.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;d5;s6;;s1d11;s2;s3d4;s5d6;s11d13;s7d8;s9d10;;;;;s19;s20;s12s23;s13s24;d19;d20;;;;;s16;s19;s20;s14s21;s15s22;s17s25d29d30;s18s26d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s33;s34;s35;/rC:;-.8675,.4975,0;1.5092,-3.8913,0;3.2442,-3.8939,0;-4.9867,-.1422,0;-5.8586,1.3578,0;1.5106,-2.8861,0;3.2456,-2.8887,0;-4.1177,.363,0;-4.9896,1.863,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;2.376,-4.3901,0;-5.8528,.3578,0;0,2.0104,0;2.3789,-2.3797,0;-4.1147,1.3681,0;4.1153,.6178,0;-2.3915,4.3732,0;3.2398,-5.8913,0;-7.5848,.3527,0;3.2485,.119,0;-2.3886,3.3732,0;2.3818,-.3797,0;-2.3856,2.3732,0;4.9806,.1165,0;-3.259,4.8707,0;3.3803,-1.3811,0;1.3803,-1.3782,0;-2.7476,1.0061,0;-3.7527,2.7352,0;0,3.0104,0;4.1167,1.6178,0;-1.527,4.8758,0;2.3745,-5.3901,0;-6.7173,-.1448,0;2.3803,-1.3797,0;-3.2502,1.8707,0;0,-.5,0;-1.3001,.2469,0;1.0762,-4.1413,0;3.6765,-4.1451,0;-4.986,-.6422,0;-6.2928,1.6059,0;1.0773,-2.6368,0;3.6797,-2.6406,0;-3.6847,.113,0;-4.9926,2.363,0;1.3012,1.7514,0;3.4904,-5.4587,0;2.9892,-6.324,0;3.6725,-6.142,0;-7.3361,.7864,0;-7.8336,-.0811,0;-8.0186,.6014,0;3.4979,-.3143,0;2.9992,.5524,0;-2.8886,3.3717,0;-1.8886,3.3747,0;.433,3.2604,0;4.5501,1.8672,0;-1.5284,5.3758,0;

Duplicates CHEMBL5189014

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189014.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189014.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189014.sdf

Formula	C₂₄H₂₄N₂O₁₁S₂
MW	580.58
InChIKey	MISRHRXSOXNPAQ-XYULLFFJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	13
HB_Donor	3
HB_Acceptor	9
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-4.28
logP	4.1308
PSA	204.81
MR	138.637
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-357.48527
PM7_Total_Energy_ev	-7244.64912
PM7_Electronic_Energy_ev	-69570.21076
PM7_Dipole_Debye	12.5635
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.264
PM7_LUMO_Energy_ev	-0.683
PM7_COSMO_Area_square_ang	470.56
PM7_COSMO_Volue_cubic_ang	632.62
PM7_Electron_Affinity_ev	0.683
PM7_Ionization_Energy_ev	9.264
PM7_Energy_Gap_ev	8.581
PM7_Global_Hardness_ev	4.2905
PM7_Global_Softness_ev	0.23307306840694558
PM7_Chemical_Potential_ev	-4.9735
PM7_Electronigativity_ev	4.9735
PM7_Back_Donation_Energy_ev	-1.072625
PM7_Electrophilicity_ev	2.882613011304044
OPENEYE_Name	2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonyl-amino]-3-hydroxy-~{N}-(4-methoxyphenyl)sulfonyl-anilino]acetic acid
SMILES	c1cc(c(cc1N(CC(=O)O)S(=O)(=O)c2ccc(cc2)OC)O)N(CC(=O)O)S(=O)(=O)c3ccc(cc3)OC
Canonical_SMILES	COc1ccc(cc1)S(=O)(=O)N(c1ccc(c(c1)O)N(S(=O)(=O)c1ccc(cc1)OC)CC(=O)O)CC(=O)O
InChI	1/C24H24N2O11S2/c1-36-17-4-8-19(9-5-17)38(32,33)25(14-23(28)29)16-3-12-21(22(27)13-16)26(15-24(30)31)39(34,35)20-10-6-18(37-2)7-11-20/h3-13,27H,14-15H2,1-2H3,(H,28,29)(H,30,31)/f/h28,30H
InChI_3D	1S/C24H24N2O11S2/c1-36-17-4-8-19(9-5-17)38(32,33)25(14-23(28)29)16-3-12-21(22(27)13-16)26(15-24(30)31)39(34,35)20-10-6-18(37-2)7-11-20/h3-13,27H,14-15H2,1-2H3,(H,28,29)(H,30,31)
AuxInfo	1/1/N:21,22,1,3,4,5,6,7,8,9,10,2,11,23,24,12,14,15,17,18,13,16,19,20,25,26,33,27,34,28,35,29,30,31,32,36,37,38,39/E:(4,5)(6,7)(8,9)(10,11)(28,29)(30,31)(32,33)(34,35)/F:21,22,1,3,4,5,6,7,8,9,10,2,11,23,24,12,14,15,17,18,13,16,19,20,25,26,33,34,27,35,28,29,30,31,32,36,37,38,39/E:(4,5)(6,7)(8,9)(10,11)(32,33)(34,35)/CRV:38.6,39.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;d5;s6;;s1d11;s2;s3d4;s5d6;s11d13;s7d8;s9d10;;;;;s19;s20;s12s23;s13s24;d19;d20;;;;;s16;s19;s20;s14s21;s15s22;s17s25d29d30;s18s26d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s33;s34;s35;/rC:;-.8675,.4975,0;1.5092,-3.8913,0;3.2442,-3.8939,0;-4.9867,-.1422,0;-5.8586,1.3578,0;1.5106,-2.8861,0;3.2456,-2.8887,0;-4.1177,.363,0;-4.9896,1.863,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;2.376,-4.3901,0;-5.8528,.3578,0;0,2.0104,0;2.3789,-2.3797,0;-4.1147,1.3681,0;4.1153,.6178,0;-2.3915,4.3732,0;3.2398,-5.8913,0;-7.5848,.3527,0;3.2485,.119,0;-2.3886,3.3732,0;2.3818,-.3797,0;-2.3856,2.3732,0;4.9806,.1165,0;-3.259,4.8707,0;3.3803,-1.3811,0;1.3803,-1.3782,0;-2.7476,1.0061,0;-3.7527,2.7352,0;0,3.0104,0;4.1167,1.6178,0;-1.527,4.8758,0;2.3745,-5.3901,0;-6.7173,-.1448,0;2.3803,-1.3797,0;-3.2502,1.8707,0;0,-.5,0;-1.3001,.2469,0;1.0762,-4.1413,0;3.6765,-4.1451,0;-4.986,-.6422,0;-6.2928,1.6059,0;1.0773,-2.6368,0;3.6797,-2.6406,0;-3.6847,.113,0;-4.9926,2.363,0;1.3012,1.7514,0;3.4904,-5.4587,0;2.9892,-6.324,0;3.6725,-6.142,0;-7.3361,.7864,0;-7.8336,-.0811,0;-8.0186,.6014,0;3.4979,-.3143,0;2.9992,.5524,0;-2.8886,3.3717,0;-1.8886,3.3747,0;.433,3.2604,0;4.5501,1.8672,0;-1.5284,5.3758,0;
Duplicates	CHEMBL5189014
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189014.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189014.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189014.sdf