CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189857 (2531996)

Formula C₂₅H₁₉FN₂O₄S

MW 462.5

InChIKey GPXQUPCJIJBXHJ-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.58

logP 6.4782

PSA 103.88

MR 125.187

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.17196

PM7_Total_Energy_ev -5522.33396

PM7_Electronic_Energy_ev -44407.73871

PM7_Dipole_Debye 9.23752

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.899

PM7_LUMO_Energy_ev -0.919

PM7_COSMO_Area_square_ang 437.86

PM7_COSMO_Volue_cubic_ang 523.17

PM7_Electron_Affinity_ev 0.919

PM7_Ionization_Energy_ev 8.899

PM7_Energy_Gap_ev 7.98

PM7_Global_Hardness_ev 3.99

PM7_Global_Softness_ev 0.2506265664160401

PM7_Chemical_Potential_ev -4.909

PM7_Electronigativity_ev 4.909

PM7_Back_Donation_Energy_ev -0.9975

PM7_Electrophilicity_ev 3.0198347117794486

OPENEYE_Name ~{N}-[3-[(4-fluorophenyl)sulfonylamino]-4-hydroxy-phenyl]-4-phenyl-benzamide

SMILES c1ccc(cc1)c2ccc(cc2)C(=O)Nc3ccc(c(c3)NS(=O)(=O)c4ccc(cc4)F)O

Canonical_SMILES Fc1ccc(cc1)S(=O)(=O)Nc1cc(ccc1O)NC(=O)c1ccc(cc1)c1ccccc1

InChI 1/C25H19FN2O4S/c26-20-10-13-22(14-11-20)33(31,32)28-23-16-21(12-15-24(23)29)27-25(30)19-8-6-18(7-9-19)17-4-2-1-3-5-17/h1-16,28-29H,(H,27,30)/f/h27H

InChI_3D 1S/C25H19FN2O4S/c26-20-10-13-22(14-11-20)33(31,32)28-23-16-21(12-15-24(23)29)27-25(30)19-8-6-18(7-9-19)17-4-2-1-3-5-17/h1-16,28-29H,(H,27,30)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,12,13,10,14,15,11,16,17,18,19,23,20,24,21,22,25,32,26,27,31,28,29,30,33/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(31,32)/F:m/E:m/CRV:33.6/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;;;d12;s13;;d4s5;s6d7s17;s8d9;s10d16;s16;s11d21;s12d13;s14d15;s19;s20s25;s21;d25;;;s22;s23;s24s27d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s26;s27;s31;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,3.5079,0;.8675,3.5079,0;-.8675,4.5131,0;.8675,4.5131,0;-1.7335,8.0183,0;-1.7335,9.0235,0;4.9926,8.8786,0;4.1207,7.3786,0;4.1236,9.3838,0;3.2517,7.8838,0;.0015,8.0183,0;0,2.0104,0;0,3.0104,0;0,5.0208,0;-.866,7.5208,0;.0015,9.0235,0;-.866,9.5312,0;4.9868,7.8786,0;3.2487,8.8889,0;0,6.0208,0;-.866,6.5208,0;1.5196,9.894,0;.866,6.5208,0;2.8867,10.256,0;1.8816,8.5269,0;-.866,10.5312,0;5.8513,7.376,0;2.3841,9.3915,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,3.2573,0;1.3001,3.2573,0;-1.3012,4.7618,0;1.3012,4.7618,0;-2.1662,7.7677,0;-2.1673,9.2722,0;5.4267,9.1267,0;4.1199,6.8786,0;4.1265,9.8838,0;2.8186,7.6338,0;.4341,7.7677,0;-1.299,6.2708,0;1.5211,10.394,0;-1.299,10.7812,0;

Duplicates CHEMBL5189857

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189857.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189857.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189857.sdf

Formula	C₂₅H₁₉FN₂O₄S
MW	462.5
InChIKey	GPXQUPCJIJBXHJ-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.58
logP	6.4782
PSA	103.88
MR	125.187
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.17196
PM7_Total_Energy_ev	-5522.33396
PM7_Electronic_Energy_ev	-44407.73871
PM7_Dipole_Debye	9.23752
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.899
PM7_LUMO_Energy_ev	-0.919
PM7_COSMO_Area_square_ang	437.86
PM7_COSMO_Volue_cubic_ang	523.17
PM7_Electron_Affinity_ev	0.919
PM7_Ionization_Energy_ev	8.899
PM7_Energy_Gap_ev	7.98
PM7_Global_Hardness_ev	3.99
PM7_Global_Softness_ev	0.2506265664160401
PM7_Chemical_Potential_ev	-4.909
PM7_Electronigativity_ev	4.909
PM7_Back_Donation_Energy_ev	-0.9975
PM7_Electrophilicity_ev	3.0198347117794486
OPENEYE_Name	~{N}-[3-[(4-fluorophenyl)sulfonylamino]-4-hydroxy-phenyl]-4-phenyl-benzamide
SMILES	c1ccc(cc1)c2ccc(cc2)C(=O)Nc3ccc(c(c3)NS(=O)(=O)c4ccc(cc4)F)O
Canonical_SMILES	Fc1ccc(cc1)S(=O)(=O)Nc1cc(ccc1O)NC(=O)c1ccc(cc1)c1ccccc1
InChI	1/C25H19FN2O4S/c26-20-10-13-22(14-11-20)33(31,32)28-23-16-21(12-15-24(23)29)27-25(30)19-8-6-18(7-9-19)17-4-2-1-3-5-17/h1-16,28-29H,(H,27,30)/f/h27H
InChI_3D	1S/C25H19FN2O4S/c26-20-10-13-22(14-11-20)33(31,32)28-23-16-21(12-15-24(23)29)27-25(30)19-8-6-18(7-9-19)17-4-2-1-3-5-17/h1-16,28-29H,(H,27,30)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,12,13,10,14,15,11,16,17,18,19,23,20,24,21,22,25,32,26,27,31,28,29,30,33/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)(31,32)/F:m/E:m/CRV:33.6/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;;;d12;s13;;d4s5;s6d7s17;s8d9;s10d16;s16;s11d21;s12d13;s14d15;s19;s20s25;s21;d25;;;s22;s23;s24s27d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s26;s27;s31;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,3.5079,0;.8675,3.5079,0;-.8675,4.5131,0;.8675,4.5131,0;-1.7335,8.0183,0;-1.7335,9.0235,0;4.9926,8.8786,0;4.1207,7.3786,0;4.1236,9.3838,0;3.2517,7.8838,0;.0015,8.0183,0;0,2.0104,0;0,3.0104,0;0,5.0208,0;-.866,7.5208,0;.0015,9.0235,0;-.866,9.5312,0;4.9868,7.8786,0;3.2487,8.8889,0;0,6.0208,0;-.866,6.5208,0;1.5196,9.894,0;.866,6.5208,0;2.8867,10.256,0;1.8816,8.5269,0;-.866,10.5312,0;5.8513,7.376,0;2.3841,9.3915,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,3.2573,0;1.3001,3.2573,0;-1.3012,4.7618,0;1.3012,4.7618,0;-2.1662,7.7677,0;-2.1673,9.2722,0;5.4267,9.1267,0;4.1199,6.8786,0;4.1265,9.8838,0;2.8186,7.6338,0;.4341,7.7677,0;-1.299,6.2708,0;1.5211,10.394,0;-1.299,10.7812,0;
Duplicates	CHEMBL5189857
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189857.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189857.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189857.sdf