CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194986 (2537646)

Formula C₃₇H₃₄N₂O₁₁S₂

MW 746.8

InChIKey HCKKWFYCCAOKMN-DHZUSWRQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 52

Number_Rings 5

Number_Bonds 90

Rotat_Bonds 18

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 0.01

logP 7.6712

PSA 193.81

MR 193.029

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -310.38453

PM7_Total_Energy_ev -8975.78847

PM7_Electronic_Energy_ev -101885.15987

PM7_Dipole_Debye 1.31895

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.133

PM7_LUMO_Energy_ev -0.647

PM7_COSMO_Area_square_ang 620.48

PM7_COSMO_Volue_cubic_ang 855.09

PM7_Electron_Affinity_ev 0.647

PM7_Ionization_Energy_ev 9.133

PM7_Energy_Gap_ev 8.486

PM7_Global_Hardness_ev 4.243

PM7_Global_Softness_ev 0.23568230025925052

PM7_Chemical_Potential_ev -4.89

PM7_Electronigativity_ev 4.89

PM7_Back_Donation_Energy_ev -1.06075

PM7_Electrophilicity_ev 2.817829366014612

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

SMILES c1ccc(cc1)c2ccc(cc2)COc3cc(ccc3N(CC(=O)O)S(=O)(=O)c4ccc(cc4)OC)N(CC(=O)O)S(=O)(=O)c5ccc(cc5)OC

Canonical_SMILES COc1ccc(cc1)S(=O)(=O)N(c1ccc(cc1OCc1ccc(cc1)c1ccccc1)N(S(=O)(=O)c1ccc(cc1)OC)CC(=O)O)CC(=O)O

InChI 1/C37H34N2O11S2/c1-48-30-13-17-32(18-14-30)51(44,45)38(23-36(40)41)29-12-21-34(39(24-37(42)43)52(46,47)33-19-15-31(49-2)16-20-33)35(22-29)50-25-26-8-10-28(11-9-26)27-6-4-3-5-7-27/h3-22H,23-25H2,1-2H3,(H,40,41)(H,42,43)/f/h40,42H

InChI_3D 1S/C37H34N2O11S2/c1-48-30-13-17-32(18-14-30)51(44,45)38(23-36(40)41)29-12-21-34(39(24-37(42)43)52(46,47)33-19-15-31(49-2)16-20-33)35(22-29)50-25-26-8-10-28(11-9-26)27-6-4-3-5-7-27/h3-22H,23-25H2,1-2H3,(H,40,41)(H,42,43)

AuxInfo 1/1/N:33,34,1,2,3,4,5,8,9,6,7,10,12,13,14,15,16,17,18,19,11,20,36,37,35,23,21,22,24,26,27,29,30,25,28,31,32,38,39,40,46,41,47,42,43,44,45,48,49,50,51,52/E:(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)(17,18)(19,20)(40,41)(42,43)(44,45)(46,47)/F:33,34,1,2,3,4,5,8,9,6,7,10,12,13,14,15,16,17,18,19,11,20,36,37,35,23,21,22,24,26,27,29,30,25,28,31,32,38,39,46,40,47,41,42,43,44,45,48,49,50,51,52/E:(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)(17,18)(19,20)(44,45)(46,47)/CRV:51.6,52.6/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;;;;;d12;s13;d14;s15;;d4s5;s6d7s21;s8d9;s10d20;s11;s12d13;s14d15;s20d25;s16d17;s18d19;;;;;s23;s31;s32;s24s36;s25s37;d31;d32;;;;;s31;s32;s26s33;s27s34;s28s35;s29s38d42d43;s30s39d44d45;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s46;s47;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,4.2579,0;-.8675,4.2579,0;.8675,5.2631,0;-.8675,5.2631,0;2.6071,9.276,0;1.7425,9.7785,0;6.7317,9.9147,0;7.6013,8.4134,0;.2369,13.6657,0;-1.4981,13.6708,0;5.8619,9.4108,0;6.7315,7.9095,0;.2339,12.6605,0;-1.5011,12.6656,0;1.7395,7.7734,0;0,2.0104,0;0,3.7604,0;0,5.7708,0;2.61,8.276,0;.872,9.2759,0;7.597,9.4134,0;-.6292,14.1658,0;.866,8.2708,0;5.8574,8.4057,0;-.6351,12.1554,0;4.1297,5.4032,0;-2.376,9.1605,0;9.329,9.4159,0;-1.4908,15.6683,0;0,6.7708,0;4.1282,6.4032,0;-1.5085,9.658,0;4.1268,7.4032,0;-.641,10.1554,0;4.9964,4.9044,0;-3.2405,9.6631,0;4.4908,8.7697,0;5.4934,7.0391,0;.3619,11.1524,0;-1.638,11.1583,0;3.2644,4.9019,0;-2.3789,8.1605,0;8.4623,9.9147,0;-.6262,15.1658,0;0,7.7708,0;4.9921,7.9044,0;-.638,11.1554,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3001,4.0073,0;-1.3002,4.0073,0;1.3012,5.5118,0;-1.3012,5.5118,0;3.0401,9.526,0;1.7432,10.2785,0;6.7317,10.4147,0;8.0351,8.1646,0;.6702,13.9151,0;-1.93,13.9227,0;5.4292,9.6615,0;6.7337,7.4095,0;.6669,12.4105,0;-1.9356,12.4182,0;1.7409,7.2734,0;9.0797,8.9825,0;9.5784,9.8493,0;9.7624,9.1665,0;-1.2395,16.1006,0;-1.742,15.2361,0;-1.923,15.9196,0;.5,6.7708,0;-.5,6.7708,0;4.6282,6.4039,0;3.6282,6.4024,0;-1.7572,10.0917,0;-1.2598,9.2242,0;3.2651,4.4019,0;-2.8127,7.9118,0;

Duplicates CHEMBL5194986

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194986.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194986.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194986.sdf

Formula	C₃₇H₃₄N₂O₁₁S₂
MW	746.8
InChIKey	HCKKWFYCCAOKMN-DHZUSWRQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	52
Number_Rings	5
Number_Bonds	90
Rotat_Bonds	18
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	0.01
logP	7.6712
PSA	193.81
MR	193.029
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-310.38453
PM7_Total_Energy_ev	-8975.78847
PM7_Electronic_Energy_ev	-101885.15987
PM7_Dipole_Debye	1.31895
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.133
PM7_LUMO_Energy_ev	-0.647
PM7_COSMO_Area_square_ang	620.48
PM7_COSMO_Volue_cubic_ang	855.09
PM7_Electron_Affinity_ev	0.647
PM7_Ionization_Energy_ev	9.133
PM7_Energy_Gap_ev	8.486
PM7_Global_Hardness_ev	4.243
PM7_Global_Softness_ev	0.23568230025925052
PM7_Chemical_Potential_ev	-4.89
PM7_Electronigativity_ev	4.89
PM7_Back_Donation_Energy_ev	-1.06075
PM7_Electrophilicity_ev	2.817829366014612
OPENEYE_Name	2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonyl-amino]-~{N}-(4-methoxyphenyl)sulfonyl-3-[(4-phenylphenyl)methoxy]anilino]acetic acid
SMILES	c1ccc(cc1)c2ccc(cc2)COc3cc(ccc3N(CC(=O)O)S(=O)(=O)c4ccc(cc4)OC)N(CC(=O)O)S(=O)(=O)c5ccc(cc5)OC
Canonical_SMILES	COc1ccc(cc1)S(=O)(=O)N(c1ccc(cc1OCc1ccc(cc1)c1ccccc1)N(S(=O)(=O)c1ccc(cc1)OC)CC(=O)O)CC(=O)O
InChI	1/C37H34N2O11S2/c1-48-30-13-17-32(18-14-30)51(44,45)38(23-36(40)41)29-12-21-34(39(24-37(42)43)52(46,47)33-19-15-31(49-2)16-20-33)35(22-29)50-25-26-8-10-28(11-9-26)27-6-4-3-5-7-27/h3-22H,23-25H2,1-2H3,(H,40,41)(H,42,43)/f/h40,42H
InChI_3D	1S/C37H34N2O11S2/c1-48-30-13-17-32(18-14-30)51(44,45)38(23-36(40)41)29-12-21-34(39(24-37(42)43)52(46,47)33-19-15-31(49-2)16-20-33)35(22-29)50-25-26-8-10-28(11-9-26)27-6-4-3-5-7-27/h3-22H,23-25H2,1-2H3,(H,40,41)(H,42,43)
AuxInfo	1/1/N:33,34,1,2,3,4,5,8,9,6,7,10,12,13,14,15,16,17,18,19,11,20,36,37,35,23,21,22,24,26,27,29,30,25,28,31,32,38,39,40,46,41,47,42,43,44,45,48,49,50,51,52/E:(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)(17,18)(19,20)(40,41)(42,43)(44,45)(46,47)/F:33,34,1,2,3,4,5,8,9,6,7,10,12,13,14,15,16,17,18,19,11,20,36,37,35,23,21,22,24,26,27,29,30,25,28,31,32,38,39,46,40,47,41,42,43,44,45,48,49,50,51,52/E:(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)(17,18)(19,20)(44,45)(46,47)/CRV:51.6,52.6/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;;;;;d12;s13;d14;s15;;d4s5;s6d7s21;s8d9;s10d20;s11;s12d13;s14d15;s20d25;s16d17;s18d19;;;;;s23;s31;s32;s24s36;s25s37;d31;d32;;;;;s31;s32;s26s33;s27s34;s28s35;s29s38d42d43;s30s39d44d45;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s46;s47;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,4.2579,0;-.8675,4.2579,0;.8675,5.2631,0;-.8675,5.2631,0;2.6071,9.276,0;1.7425,9.7785,0;6.7317,9.9147,0;7.6013,8.4134,0;.2369,13.6657,0;-1.4981,13.6708,0;5.8619,9.4108,0;6.7315,7.9095,0;.2339,12.6605,0;-1.5011,12.6656,0;1.7395,7.7734,0;0,2.0104,0;0,3.7604,0;0,5.7708,0;2.61,8.276,0;.872,9.2759,0;7.597,9.4134,0;-.6292,14.1658,0;.866,8.2708,0;5.8574,8.4057,0;-.6351,12.1554,0;4.1297,5.4032,0;-2.376,9.1605,0;9.329,9.4159,0;-1.4908,15.6683,0;0,6.7708,0;4.1282,6.4032,0;-1.5085,9.658,0;4.1268,7.4032,0;-.641,10.1554,0;4.9964,4.9044,0;-3.2405,9.6631,0;4.4908,8.7697,0;5.4934,7.0391,0;.3619,11.1524,0;-1.638,11.1583,0;3.2644,4.9019,0;-2.3789,8.1605,0;8.4623,9.9147,0;-.6262,15.1658,0;0,7.7708,0;4.9921,7.9044,0;-.638,11.1554,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3001,4.0073,0;-1.3002,4.0073,0;1.3012,5.5118,0;-1.3012,5.5118,0;3.0401,9.526,0;1.7432,10.2785,0;6.7317,10.4147,0;8.0351,8.1646,0;.6702,13.9151,0;-1.93,13.9227,0;5.4292,9.6615,0;6.7337,7.4095,0;.6669,12.4105,0;-1.9356,12.4182,0;1.7409,7.2734,0;9.0797,8.9825,0;9.5784,9.8493,0;9.7624,9.1665,0;-1.2395,16.1006,0;-1.742,15.2361,0;-1.923,15.9196,0;.5,6.7708,0;-.5,6.7708,0;4.6282,6.4039,0;3.6282,6.4024,0;-1.7572,10.0917,0;-1.2598,9.2242,0;3.2651,4.4019,0;-2.8127,7.9118,0;
Duplicates	CHEMBL5194986
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194986.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194986.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194986.sdf