CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193318 (2535807)

Formula C₃₁H₂₉FN₂O₁₁S₂

MW 688.7

InChIKey GLCJZDMESDJEPO-YESWCKIVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 47

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 -1.72

logP 6.1433

PSA 193.81

MR 167.551

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -379.72068

PM7_Total_Energy_ev -8637.13551

PM7_Electronic_Energy_ev -92052.97107

PM7_Dipole_Debye 2.38727

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.457

PM7_LUMO_Energy_ev -0.888

PM7_COSMO_Area_square_ang 542.94

PM7_COSMO_Volue_cubic_ang 756.93

PM7_Electron_Affinity_ev 0.888

PM7_Ionization_Energy_ev 9.457

PM7_Energy_Gap_ev 8.569

PM7_Global_Hardness_ev 4.2845

PM7_Global_Softness_ev 0.2333994631812347

PM7_Chemical_Potential_ev -5.1725

PM7_Electronigativity_ev 5.1725

PM7_Back_Donation_Energy_ev -1.071125

PM7_Electrophilicity_ev 3.122272873147392

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

SMILES c1cc(ccc1COc2cc(ccc2N(CC(=O)O)S(=O)(=O)c3ccc(cc3)OC)N(CC(=O)O)S(=O)(=O)c4ccc(cc4)OC)F

Canonical_SMILES COc1ccc(cc1)S(=O)(=O)N(c1ccc(c(c1)OCc1ccc(cc1)F)N(S(=O)(=O)c1ccc(cc1)OC)CC(=O)O)CC(=O)O

InChI 1/C31H29FN2O11S2/c1-43-24-8-12-26(13-9-24)46(39,40)33(18-30(35)36)23-7-16-28(29(17-23)45-20-21-3-5-22(32)6-4-21)34(19-31(37)38)47(41,42)27-14-10-25(44-2)11-15-27/h3-17H,18-20H2,1-2H3,(H,35,36)(H,37,38)/f/h35,37H

InChI_3D 1S/C31H29FN2O11S2/c1-43-24-8-12-26(13-9-24)46(39,40)33(18-30(35)36)23-7-16-28(29(17-23)45-20-21-3-5-22(32)6-4-21)34(19-31(37)38)47(41,42)27-14-10-25(44-2)11-15-27/h3-17H,18-20H2,1-2H3,(H,35,36)(H,37,38)

AuxInfo 1/1/N:27,28,1,2,9,10,3,5,6,7,8,11,12,13,14,4,15,30,31,29,16,22,17,19,20,23,24,18,21,25,26,45,32,33,34,40,35,41,36,37,38,39,42,43,44,46,47/E:(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(35,36)(37,38)(39,40)(41,42)/F:27,28,1,2,9,10,3,5,6,7,8,11,12,13,14,4,15,30,31,29,16,22,17,19,20,23,24,18,21,25,26,45,32,33,40,34,41,35,36,37,38,39,42,43,44,46,47/E:(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(39,40)(41,42)/CRV:46.6,47.6/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOFSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;;;;;d1;s2;d5;s6;d7;s8;;s1d2;s3d15;s4;s5d6;s7d8;s15d18;s9d10;s11d12;s13d14;;;;;s16;s25;s26;s17s30;s18s31;d25;d26;;;;;s25;s26;s19s27;s20s28;s21s29;s22;s23s32d36d37;s24s33d38d39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s40;s41;/rC:-.8675,.4975,0;.8675,.4975,0;2.6071,-3.5052,0;1.7425,-4.0077,0;6.9513,-3.0166,0;6.0816,-4.5179,0;.8853,-7.518,0;-.8497,-7.5231,0;-.8675,1.5027,0;.8675,1.5027,0;6.0815,-2.5128,0;5.2118,-4.0141,0;.8823,-6.5128,0;-.8527,-6.5179,0;1.7395,-2.0026,0;;2.61,-2.5052,0;.872,-3.5051,0;6.9469,-4.0167,0;.0192,-8.0181,0;.866,-2.5,0;0,2.0104,0;5.2073,-3.0089,0;.0133,-6.0077,0;3.4796,-.0064,0;-1.7276,-3.0128,0;7.8108,-5.5179,0;-.8423,-9.5206,0;0,-1,0;3.4782,-1.0064,0;-.8601,-3.5102,0;3.4767,-2.0064,0;.0074,-4.0077,0;4.3464,.4923,0;-2.5921,-3.5154,0;3.8408,-3.373,0;4.8433,-1.6424,0;1.0104,-5.0047,0;-.9896,-5.0106,0;2.6143,.4948,0;-1.7305,-2.0128,0;7.8122,-4.5179,0;.0222,-9.0181,0;0,-2,0;0,3.0104,0;4.342,-2.5077,0;.0104,-5.0077,0;-1.3001,.2469,0;1.3001,.2469,0;3.0401,-3.7552,0;1.7432,-4.5077,0;7.385,-2.7679,0;6.0816,-5.0179,0;1.3187,-7.7674,0;-1.2816,-7.775,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.0837,-2.0128,0;4.7792,-4.2647,0;1.3153,-6.2628,0;-1.2872,-6.2705,0;1.7409,-1.5026,0;7.3108,-5.5172,0;8.3108,-5.5186,0;7.8101,-6.0179,0;-.5911,-9.9529,0;-1.0936,-9.0883,0;-1.2746,-9.7719,0;-.5,-1,0;.5,-1,0;3.9782,-1.0072,0;2.9782,-1.0057,0;-1.1088,-3.944,0;-.6114,-3.0765,0;2.6151,.9948,0;-2.1643,-1.7641,0;

Duplicates CHEMBL5193318

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193318.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193318.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193318.sdf

Formula	C₃₁H₂₉FN₂O₁₁S₂
MW	688.7
InChIKey	GLCJZDMESDJEPO-YESWCKIVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	47
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	-1.72
logP	6.1433
PSA	193.81
MR	167.551
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-379.72068
PM7_Total_Energy_ev	-8637.13551
PM7_Electronic_Energy_ev	-92052.97107
PM7_Dipole_Debye	2.38727
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.457
PM7_LUMO_Energy_ev	-0.888
PM7_COSMO_Area_square_ang	542.94
PM7_COSMO_Volue_cubic_ang	756.93
PM7_Electron_Affinity_ev	0.888
PM7_Ionization_Energy_ev	9.457
PM7_Energy_Gap_ev	8.569
PM7_Global_Hardness_ev	4.2845
PM7_Global_Softness_ev	0.2333994631812347
PM7_Chemical_Potential_ev	-5.1725
PM7_Electronigativity_ev	5.1725
PM7_Back_Donation_Energy_ev	-1.071125
PM7_Electrophilicity_ev	3.122272873147392
OPENEYE_Name	2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonyl-amino]-3-[(4-fluorophenyl)methoxy]-~{N}-(4-methoxyphenyl)sulfonyl-anilino]acetic acid
SMILES	c1cc(ccc1COc2cc(ccc2N(CC(=O)O)S(=O)(=O)c3ccc(cc3)OC)N(CC(=O)O)S(=O)(=O)c4ccc(cc4)OC)F
Canonical_SMILES	COc1ccc(cc1)S(=O)(=O)N(c1ccc(c(c1)OCc1ccc(cc1)F)N(S(=O)(=O)c1ccc(cc1)OC)CC(=O)O)CC(=O)O
InChI	1/C31H29FN2O11S2/c1-43-24-8-12-26(13-9-24)46(39,40)33(18-30(35)36)23-7-16-28(29(17-23)45-20-21-3-5-22(32)6-4-21)34(19-31(37)38)47(41,42)27-14-10-25(44-2)11-15-27/h3-17H,18-20H2,1-2H3,(H,35,36)(H,37,38)/f/h35,37H
InChI_3D	1S/C31H29FN2O11S2/c1-43-24-8-12-26(13-9-24)46(39,40)33(18-30(35)36)23-7-16-28(29(17-23)45-20-21-3-5-22(32)6-4-21)34(19-31(37)38)47(41,42)27-14-10-25(44-2)11-15-27/h3-17H,18-20H2,1-2H3,(H,35,36)(H,37,38)
AuxInfo	1/1/N:27,28,1,2,9,10,3,5,6,7,8,11,12,13,14,4,15,30,31,29,16,22,17,19,20,23,24,18,21,25,26,45,32,33,34,40,35,41,36,37,38,39,42,43,44,46,47/E:(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(35,36)(37,38)(39,40)(41,42)/F:27,28,1,2,9,10,3,5,6,7,8,11,12,13,14,4,15,30,31,29,16,22,17,19,20,23,24,18,21,25,26,45,32,33,40,34,41,35,36,37,38,39,42,43,44,46,47/E:(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(39,40)(41,42)/CRV:46.6,47.6/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOFSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;;;;;d1;s2;d5;s6;d7;s8;;s1d2;s3d15;s4;s5d6;s7d8;s15d18;s9d10;s11d12;s13d14;;;;;s16;s25;s26;s17s30;s18s31;d25;d26;;;;;s25;s26;s19s27;s20s28;s21s29;s22;s23s32d36d37;s24s33d38d39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s40;s41;/rC:-.8675,.4975,0;.8675,.4975,0;2.6071,-3.5052,0;1.7425,-4.0077,0;6.9513,-3.0166,0;6.0816,-4.5179,0;.8853,-7.518,0;-.8497,-7.5231,0;-.8675,1.5027,0;.8675,1.5027,0;6.0815,-2.5128,0;5.2118,-4.0141,0;.8823,-6.5128,0;-.8527,-6.5179,0;1.7395,-2.0026,0;;2.61,-2.5052,0;.872,-3.5051,0;6.9469,-4.0167,0;.0192,-8.0181,0;.866,-2.5,0;0,2.0104,0;5.2073,-3.0089,0;.0133,-6.0077,0;3.4796,-.0064,0;-1.7276,-3.0128,0;7.8108,-5.5179,0;-.8423,-9.5206,0;0,-1,0;3.4782,-1.0064,0;-.8601,-3.5102,0;3.4767,-2.0064,0;.0074,-4.0077,0;4.3464,.4923,0;-2.5921,-3.5154,0;3.8408,-3.373,0;4.8433,-1.6424,0;1.0104,-5.0047,0;-.9896,-5.0106,0;2.6143,.4948,0;-1.7305,-2.0128,0;7.8122,-4.5179,0;.0222,-9.0181,0;0,-2,0;0,3.0104,0;4.342,-2.5077,0;.0104,-5.0077,0;-1.3001,.2469,0;1.3001,.2469,0;3.0401,-3.7552,0;1.7432,-4.5077,0;7.385,-2.7679,0;6.0816,-5.0179,0;1.3187,-7.7674,0;-1.2816,-7.775,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.0837,-2.0128,0;4.7792,-4.2647,0;1.3153,-6.2628,0;-1.2872,-6.2705,0;1.7409,-1.5026,0;7.3108,-5.5172,0;8.3108,-5.5186,0;7.8101,-6.0179,0;-.5911,-9.9529,0;-1.0936,-9.0883,0;-1.2746,-9.7719,0;-.5,-1,0;.5,-1,0;3.9782,-1.0072,0;2.9782,-1.0057,0;-1.1088,-3.944,0;-.6114,-3.0765,0;2.6151,.9948,0;-2.1643,-1.7641,0;
Duplicates	CHEMBL5193318
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193318.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193318.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193318.sdf