CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191948 (2534300)

Formula C₃₂H₃₁FN₂O₁₀S₂

MW 686.72

InChIKey FMNGANKZZMVSGQ-GEMOIWNANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 47

Number_Rings 4

Number_Bonds 81

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 12

HB_Donor 2

HB_Acceptor 8

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -0.98

logP 6.7515

PSA 184.58

MR 170.991

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -350.34599

PM7_Total_Energy_ev -8492.0749

PM7_Electronic_Energy_ev -92459.57466

PM7_Dipole_Debye 2.54568

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.149

PM7_LUMO_Energy_ev -0.934

PM7_COSMO_Area_square_ang 548.88

PM7_COSMO_Volue_cubic_ang 777.32

PM7_Electron_Affinity_ev 0.934

PM7_Ionization_Energy_ev 9.149

PM7_Energy_Gap_ev 8.215

PM7_Global_Hardness_ev 4.1075

PM7_Global_Softness_ev 0.24345709068776628

PM7_Chemical_Potential_ev -5.0415

PM7_Electronigativity_ev 5.0415

PM7_Back_Donation_Energy_ev -1.026875

PM7_Electrophilicity_ev 3.0939406269020084

OPENEYE_Name 2-[4-[carboxymethyl(p-tolylsulfonyl)amino]-2-[(4-fluorophenyl)methoxy]-5-methoxy-~{N}-(p-tolylsulfonyl)anilino]acetic acid

SMILES c1cc(ccc1COc2cc(c(cc2N(CC(=O)O)S(=O)(=O)c3ccc(cc3)C)OC)N(CC(=O)O)S(=O)(=O)c4ccc(cc4)C)F

Canonical_SMILES COc1cc(c(cc1N(S(=O)(=O)c1ccc(cc1)C)CC(=O)O)OCc1ccc(cc1)F)N(S(=O)(=O)c1ccc(cc1)C)CC(=O)O

InChI 1/C32H31FN2O10S2/c1-21-4-12-25(13-5-21)46(40,41)34(18-31(36)37)27-17-30(45-20-23-8-10-24(33)11-9-23)28(16-29(27)44-3)35(19-32(38)39)47(42,43)26-14-6-22(2)7-15-26/h4-17H,18-20H2,1-3H3,(H,36,37)(H,38,39)/f/h36,38H

InChI_3D 1S/C32H31FN2O10S2/c1-21-4-12-25(13-5-21)46(40,41)34(18-31(36)37)27-17-30(45-20-23-8-10-24(33)11-9-23)28(16-29(27)44-3)35(19-32(38)39)47(42,43)26-14-6-22(2)7-15-26/h4-17H,18-20H2,1-3H3,(H,36,37)(H,38,39)

AuxInfo 1/1/N:28,27,29,5,6,3,4,1,2,7,8,11,12,9,10,13,14,32,31,30,16,15,17,22,24,23,19,18,20,21,26,25,45,34,33,36,42,35,41,39,40,37,38,43,44,47,46/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(36,37)(38,39)(40,41)(42,43)/F:28,27,29,5,6,3,4,1,2,7,8,11,12,9,10,13,14,32,31,30,16,15,17,22,24,23,19,18,20,21,26,25,45,34,33,42,36,41,35,39,40,37,38,43,44,47,46/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(40,41)(42,43)/CRV:46.6,47.6/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOFSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s2;d3;s4;d5;s6;;;s3d4;s5d6;s1d2;d13;s14;s13d19;d14s18;s7d8;s9d10;s11d12;;;s15;s16;;s17;s25;s26;s18s31;s19s32;d25;d26;;;;;s25;s26;s20s29;s21s30;s22;s23s33d37d38;s24s34d39d40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s41;s42;/rC:-.8675,.4975,0;.8675,.4975,0;-.2369,-7.8949,0;1.4981,-7.9,0;-3.2644,1.8818,0;-4.9994,1.8793,0;-.8675,1.5027,0;.8675,1.5027,0;-.2339,-6.8897,0;1.5011,-6.8948,0;-3.2629,.8766,0;-4.9979,.8741,0;-1.7425,-4.0077,0;-1.7395,-2.0026,0;.6292,-8.395,0;-4.1326,2.378,0;;-.872,-3.5051,0;-2.61,-2.5052,0;-2.6071,-3.5052,0;-.866,-2.5,0;0,2.0104,0;.6351,-6.3846,0;-4.1297,.3676,0;2.376,-3.3897,0;-5.8574,-2.6349,0;.6262,-9.395,0;-4.1341,3.378,0;-3.4731,-5.0052,0;0,-1,0;1.5085,-3.8872,0;-4.9921,-2.1336,0;.641,-4.3846,0;-4.1268,-1.6324,0;3.2405,-3.8923,0;-6.7241,-2.1361,0;-.3619,-5.3816,0;1.638,-5.3875,0;-3.1282,-.6309,0;-5.1282,-.6338,0;2.3789,-2.3897,0;-5.8559,-3.6349,0;-3.4731,-4.0052,0;0,-2,0;0,3.0104,0;.638,-5.3846,0;-4.1282,-.6324,0;-1.3001,.2469,0;1.3001,.2469,0;-.6703,-8.1443,0;1.93,-8.1519,0;-2.8321,2.133,0;-5.4324,2.1293,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.6669,-6.6397,0;1.9356,-6.6474,0;-2.8288,.6285,0;-5.4313,.6247,0;-1.7432,-4.5077,0;-1.7409,-1.5026,0;.1262,-9.3935,0;1.1262,-9.3965,0;.6247,-9.895,0;-4.6341,3.3773,0;-3.6341,3.3787,0;-4.1348,3.878,0;-2.9731,-5.0052,0;-3.9731,-5.0052,0;-3.4731,-5.5052,0;.5,-1,0;-.5,-1,0;1.7572,-4.3209,0;1.2598,-3.4534,0;-5.2427,-1.701,0;-4.7415,-2.5663,0;2.8127,-2.141,0;-6.2886,-3.8855,0;

Duplicates CHEMBL5191948

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191948.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191948.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191948.sdf

Formula	C₃₂H₃₁FN₂O₁₀S₂
MW	686.72
InChIKey	FMNGANKZZMVSGQ-GEMOIWNANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	47
Number_Rings	4
Number_Bonds	81
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	12
HB_Donor	2
HB_Acceptor	8
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-0.98
logP	6.7515
PSA	184.58
MR	170.991
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-350.34599
PM7_Total_Energy_ev	-8492.0749
PM7_Electronic_Energy_ev	-92459.57466
PM7_Dipole_Debye	2.54568
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.149
PM7_LUMO_Energy_ev	-0.934
PM7_COSMO_Area_square_ang	548.88
PM7_COSMO_Volue_cubic_ang	777.32
PM7_Electron_Affinity_ev	0.934
PM7_Ionization_Energy_ev	9.149
PM7_Energy_Gap_ev	8.215
PM7_Global_Hardness_ev	4.1075
PM7_Global_Softness_ev	0.24345709068776628
PM7_Chemical_Potential_ev	-5.0415
PM7_Electronigativity_ev	5.0415
PM7_Back_Donation_Energy_ev	-1.026875
PM7_Electrophilicity_ev	3.0939406269020084
OPENEYE_Name	2-[4-[carboxymethyl(p-tolylsulfonyl)amino]-2-[(4-fluorophenyl)methoxy]-5-methoxy-~{N}-(p-tolylsulfonyl)anilino]acetic acid
SMILES	c1cc(ccc1COc2cc(c(cc2N(CC(=O)O)S(=O)(=O)c3ccc(cc3)C)OC)N(CC(=O)O)S(=O)(=O)c4ccc(cc4)C)F
Canonical_SMILES	COc1cc(c(cc1N(S(=O)(=O)c1ccc(cc1)C)CC(=O)O)OCc1ccc(cc1)F)N(S(=O)(=O)c1ccc(cc1)C)CC(=O)O
InChI	1/C32H31FN2O10S2/c1-21-4-12-25(13-5-21)46(40,41)34(18-31(36)37)27-17-30(45-20-23-8-10-24(33)11-9-23)28(16-29(27)44-3)35(19-32(38)39)47(42,43)26-14-6-22(2)7-15-26/h4-17H,18-20H2,1-3H3,(H,36,37)(H,38,39)/f/h36,38H
InChI_3D	1S/C32H31FN2O10S2/c1-21-4-12-25(13-5-21)46(40,41)34(18-31(36)37)27-17-30(45-20-23-8-10-24(33)11-9-23)28(16-29(27)44-3)35(19-32(38)39)47(42,43)26-14-6-22(2)7-15-26/h4-17H,18-20H2,1-3H3,(H,36,37)(H,38,39)
AuxInfo	1/1/N:28,27,29,5,6,3,4,1,2,7,8,11,12,9,10,13,14,32,31,30,16,15,17,22,24,23,19,18,20,21,26,25,45,34,33,36,42,35,41,39,40,37,38,43,44,47,46/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(36,37)(38,39)(40,41)(42,43)/F:28,27,29,5,6,3,4,1,2,7,8,11,12,9,10,13,14,32,31,30,16,15,17,22,24,23,19,18,20,21,26,25,45,34,33,42,36,41,35,39,40,37,38,43,44,47,46/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(40,41)(42,43)/CRV:46.6,47.6/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOFSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s2;d3;s4;d5;s6;;;s3d4;s5d6;s1d2;d13;s14;s13d19;d14s18;s7d8;s9d10;s11d12;;;s15;s16;;s17;s25;s26;s18s31;s19s32;d25;d26;;;;;s25;s26;s20s29;s21s30;s22;s23s33d37d38;s24s34d39d40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s41;s42;/rC:-.8675,.4975,0;.8675,.4975,0;-.2369,-7.8949,0;1.4981,-7.9,0;-3.2644,1.8818,0;-4.9994,1.8793,0;-.8675,1.5027,0;.8675,1.5027,0;-.2339,-6.8897,0;1.5011,-6.8948,0;-3.2629,.8766,0;-4.9979,.8741,0;-1.7425,-4.0077,0;-1.7395,-2.0026,0;.6292,-8.395,0;-4.1326,2.378,0;;-.872,-3.5051,0;-2.61,-2.5052,0;-2.6071,-3.5052,0;-.866,-2.5,0;0,2.0104,0;.6351,-6.3846,0;-4.1297,.3676,0;2.376,-3.3897,0;-5.8574,-2.6349,0;.6262,-9.395,0;-4.1341,3.378,0;-3.4731,-5.0052,0;0,-1,0;1.5085,-3.8872,0;-4.9921,-2.1336,0;.641,-4.3846,0;-4.1268,-1.6324,0;3.2405,-3.8923,0;-6.7241,-2.1361,0;-.3619,-5.3816,0;1.638,-5.3875,0;-3.1282,-.6309,0;-5.1282,-.6338,0;2.3789,-2.3897,0;-5.8559,-3.6349,0;-3.4731,-4.0052,0;0,-2,0;0,3.0104,0;.638,-5.3846,0;-4.1282,-.6324,0;-1.3001,.2469,0;1.3001,.2469,0;-.6703,-8.1443,0;1.93,-8.1519,0;-2.8321,2.133,0;-5.4324,2.1293,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.6669,-6.6397,0;1.9356,-6.6474,0;-2.8288,.6285,0;-5.4313,.6247,0;-1.7432,-4.5077,0;-1.7409,-1.5026,0;.1262,-9.3935,0;1.1262,-9.3965,0;.6247,-9.895,0;-4.6341,3.3773,0;-3.6341,3.3787,0;-4.1348,3.878,0;-2.9731,-5.0052,0;-3.9731,-5.0052,0;-3.4731,-5.5052,0;.5,-1,0;-.5,-1,0;1.7572,-4.3209,0;1.2598,-3.4534,0;-5.2427,-1.701,0;-4.7415,-2.5663,0;2.8127,-2.141,0;-6.2886,-3.8855,0;
Duplicates	CHEMBL5191948
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191948.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191948.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191948.sdf