CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185432 (2527218)

Formula C₂₉H₂₄F₂N₂O₉S₂

MW 646.64

InChIKey YEZFKANNSQNWMJ-XWQTZBKQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 44

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 2

HB_Acceptor 8

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -1.29

logP 6.2652

PSA 175.35

MR 154.525

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -341.22291

PM7_Total_Energy_ev -8199.27816

PM7_Electronic_Energy_ev -81819.11116

PM7_Dipole_Debye 2.09135

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.424

PM7_LUMO_Energy_ev -1.069

PM7_COSMO_Area_square_ang 506.23

PM7_COSMO_Volue_cubic_ang 704.23

PM7_Electron_Affinity_ev 1.069

PM7_Ionization_Energy_ev 9.424

PM7_Energy_Gap_ev 8.355

PM7_Global_Hardness_ev 4.1775

PM7_Global_Softness_ev 0.23937761819269898

PM7_Chemical_Potential_ev -5.2465

PM7_Electronigativity_ev 5.2465

PM7_Back_Donation_Energy_ev -1.044375

PM7_Electrophilicity_ev 3.2945257031717534

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

SMILES c1ccc(cc1)COc2cc(ccc2N(CC(=O)O)S(=O)(=O)c3ccc(cc3)F)N(CC(=O)O)S(=O)(=O)c4ccc(cc4)F

Canonical_SMILES Fc1ccc(cc1)S(=O)(=O)N(c1ccc(c(c1)OCc1ccccc1)N(S(=O)(=O)c1ccc(cc1)F)CC(=O)O)CC(=O)O

InChI 1/C29H24F2N2O9S2/c30-21-6-11-24(12-7-21)43(38,39)32(17-28(34)35)23-10-15-26(27(16-23)42-19-20-4-2-1-3-5-20)33(18-29(36)37)44(40,41)25-13-8-22(31)9-14-25/h1-16H,17-19H2,(H,34,35)(H,36,37)/f/h34,36H

InChI_3D 1S/C29H24F2N2O9S2/c30-21-6-11-24(12-7-21)43(38,39)32(17-28(34)35)23-10-15-26(27(16-23)42-19-20-4-2-1-3-5-20)33(18-29(36)37)44(40,41)25-13-8-22(31)9-14-25/h1-16H,17-19H2,(H,34,35)(H,36,37)

AuxInfo 1/1/N:1,2,3,4,5,8,9,10,11,6,12,13,14,15,7,16,28,29,27,17,21,22,18,23,24,19,20,25,26,41,42,30,31,32,38,33,39,34,35,36,37,40,43,44/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)(34,35)(36,37)(38,39)(40,41)/F:1,2,3,4,5,8,9,10,11,6,12,13,14,15,7,16,28,29,27,17,21,22,18,23,24,19,20,25,26,41,42,30,31,38,32,39,33,34,35,36,37,40,43,44/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)(38,39)(40,41)/CRV:43.6,44.6/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOFFSSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;;d8;s9;d10;s11;;d4s5;s6d16;s7;s16d19;s8d9;s10d11;s12d13;s14d15;;;s17;s25;s26;s18s28;s19s29;d25;d26;;;;;s25;s26;s20s27;s21;s22;s23s30d34d35;s24s31d36d37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s28;s28;s29;s29;s38;s39;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.6071,5.5156,0;1.7425,6.0181,0;6.7317,6.1543,0;7.6013,4.653,0;.2369,9.9053,0;-1.4981,9.9104,0;5.8619,5.6504,0;6.7315,4.1491,0;.2339,8.9001,0;-1.5011,8.9052,0;1.7395,4.013,0;0,2.0104,0;2.61,4.5156,0;.872,5.5155,0;.866,4.5104,0;7.597,5.653,0;-.6292,10.4054,0;5.8574,4.6453,0;-.6351,8.395,0;4.1297,1.6428,0;-2.376,5.4001,0;0,3.0104,0;4.1282,2.6428,0;-1.5085,5.8976,0;4.1268,3.6428,0;-.641,6.395,0;4.9964,1.144,0;-3.2405,5.9027,0;4.4908,5.0093,0;5.4934,3.2787,0;.3619,7.392,0;-1.638,7.3979,0;3.2644,1.1415,0;-2.3789,4.4001,0;0,4.0104,0;8.4623,6.1543,0;-.6262,11.4054,0;4.9921,4.144,0;-.638,7.395,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0401,5.7656,0;1.7432,6.5181,0;6.7317,6.6543,0;8.0351,4.4042,0;.6703,10.1547,0;-1.93,10.1623,0;5.4292,5.9011,0;6.7337,3.6491,0;.6669,8.6501,0;-1.9356,8.6578,0;1.7409,3.513,0;-.5,3.0104,0;.5,3.0104,0;4.6282,2.6435,0;3.6282,2.642,0;-1.7572,6.3313,0;-1.2598,5.4638,0;3.2651,.6415,0;-2.8127,4.1514,0;

Duplicates CHEMBL5185432

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185432.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185432.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185432.sdf

Formula	C₂₉H₂₄F₂N₂O₉S₂
MW	646.64
InChIKey	YEZFKANNSQNWMJ-XWQTZBKQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	44
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	2
HB_Acceptor	8
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-1.29
logP	6.2652
PSA	175.35
MR	154.525
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-341.22291
PM7_Total_Energy_ev	-8199.27816
PM7_Electronic_Energy_ev	-81819.11116
PM7_Dipole_Debye	2.09135
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.424
PM7_LUMO_Energy_ev	-1.069
PM7_COSMO_Area_square_ang	506.23
PM7_COSMO_Volue_cubic_ang	704.23
PM7_Electron_Affinity_ev	1.069
PM7_Ionization_Energy_ev	9.424
PM7_Energy_Gap_ev	8.355
PM7_Global_Hardness_ev	4.1775
PM7_Global_Softness_ev	0.23937761819269898
PM7_Chemical_Potential_ev	-5.2465
PM7_Electronigativity_ev	5.2465
PM7_Back_Donation_Energy_ev	-1.044375
PM7_Electrophilicity_ev	3.2945257031717534
OPENEYE_Name	2-[3-benzyloxy-4-[carboxymethyl-(4-fluorophenyl)sulfonyl-amino]-~{N}-(4-fluorophenyl)sulfonyl-anilino]acetic acid
SMILES	c1ccc(cc1)COc2cc(ccc2N(CC(=O)O)S(=O)(=O)c3ccc(cc3)F)N(CC(=O)O)S(=O)(=O)c4ccc(cc4)F
Canonical_SMILES	Fc1ccc(cc1)S(=O)(=O)N(c1ccc(c(c1)OCc1ccccc1)N(S(=O)(=O)c1ccc(cc1)F)CC(=O)O)CC(=O)O
InChI	1/C29H24F2N2O9S2/c30-21-6-11-24(12-7-21)43(38,39)32(17-28(34)35)23-10-15-26(27(16-23)42-19-20-4-2-1-3-5-20)33(18-29(36)37)44(40,41)25-13-8-22(31)9-14-25/h1-16H,17-19H2,(H,34,35)(H,36,37)/f/h34,36H
InChI_3D	1S/C29H24F2N2O9S2/c30-21-6-11-24(12-7-21)43(38,39)32(17-28(34)35)23-10-15-26(27(16-23)42-19-20-4-2-1-3-5-20)33(18-29(36)37)44(40,41)25-13-8-22(31)9-14-25/h1-16H,17-19H2,(H,34,35)(H,36,37)
AuxInfo	1/1/N:1,2,3,4,5,8,9,10,11,6,12,13,14,15,7,16,28,29,27,17,21,22,18,23,24,19,20,25,26,41,42,30,31,32,38,33,39,34,35,36,37,40,43,44/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)(34,35)(36,37)(38,39)(40,41)/F:1,2,3,4,5,8,9,10,11,6,12,13,14,15,7,16,28,29,27,17,21,22,18,23,24,19,20,25,26,41,42,30,31,38,32,39,33,34,35,36,37,40,43,44/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)(38,39)(40,41)/CRV:43.6,44.6/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOFFSSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;;d8;s9;d10;s11;;d4s5;s6d16;s7;s16d19;s8d9;s10d11;s12d13;s14d15;;;s17;s25;s26;s18s28;s19s29;d25;d26;;;;;s25;s26;s20s27;s21;s22;s23s30d34d35;s24s31d36d37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s28;s28;s29;s29;s38;s39;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.6071,5.5156,0;1.7425,6.0181,0;6.7317,6.1543,0;7.6013,4.653,0;.2369,9.9053,0;-1.4981,9.9104,0;5.8619,5.6504,0;6.7315,4.1491,0;.2339,8.9001,0;-1.5011,8.9052,0;1.7395,4.013,0;0,2.0104,0;2.61,4.5156,0;.872,5.5155,0;.866,4.5104,0;7.597,5.653,0;-.6292,10.4054,0;5.8574,4.6453,0;-.6351,8.395,0;4.1297,1.6428,0;-2.376,5.4001,0;0,3.0104,0;4.1282,2.6428,0;-1.5085,5.8976,0;4.1268,3.6428,0;-.641,6.395,0;4.9964,1.144,0;-3.2405,5.9027,0;4.4908,5.0093,0;5.4934,3.2787,0;.3619,7.392,0;-1.638,7.3979,0;3.2644,1.1415,0;-2.3789,4.4001,0;0,4.0104,0;8.4623,6.1543,0;-.6262,11.4054,0;4.9921,4.144,0;-.638,7.395,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0401,5.7656,0;1.7432,6.5181,0;6.7317,6.6543,0;8.0351,4.4042,0;.6703,10.1547,0;-1.93,10.1623,0;5.4292,5.9011,0;6.7337,3.6491,0;.6669,8.6501,0;-1.9356,8.6578,0;1.7409,3.513,0;-.5,3.0104,0;.5,3.0104,0;4.6282,2.6435,0;3.6282,2.642,0;-1.7572,6.3313,0;-1.2598,5.4638,0;3.2651,.6415,0;-2.8127,4.1514,0;
Duplicates	CHEMBL5185432
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185432.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185432.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185432.sdf