CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100268 (292)

Formula C₁₈H₁₈F₃NO₄S

MW 401.4

InChIKey JNWLUSYEQUSWDC-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.07

logP 5.3909

PSA 91.85

MR 95.1962

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -293.16647

PM7_Total_Energy_ev -5396.14993

PM7_Electronic_Energy_ev -36507.82845

PM7_Dipole_Debye 6.42344

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.829

PM7_LUMO_Energy_ev -1.404

PM7_COSMO_Area_square_ang 393.44

PM7_COSMO_Volue_cubic_ang 428

PM7_Electron_Affinity_ev 1.404

PM7_Ionization_Energy_ev 9.829

PM7_Energy_Gap_ev 8.425

PM7_Global_Hardness_ev 4.2125

PM7_Global_Softness_ev 0.23738872403560832

PM7_Chemical_Potential_ev -5.6165

PM7_Electronigativity_ev 5.6165

PM7_Back_Donation_Energy_ev -1.053125

PM7_Electrophilicity_ev 3.744222225519288

OPENEYE_Name 5-butylsulfonyl-2-hydroxy-~{N}-[4-(trifluoromethyl)phenyl]benzamide

SMILES c1cc(ccc1C(F)(F)F)NC(=O)c2cc(ccc2O)S(=O)(=O)CCCC

Canonical_SMILES CCCCS(=O)(=O)c1ccc(c(c1)C(=O)Nc1ccc(cc1)C(F)(F)F)O

InChI 1/C18H18F3NO4S/c1-2-3-10-27(25,26)14-8-9-16(23)15(11-14)17(24)22-13-6-4-12(5-7-13)18(19,20)21/h4-9,11,23H,2-3,10H2,1H3,(H,22,24)/f/h22H

InChI_3D 1S/C18H18F3NO4S/c1-2-3-10-27(25,26)14-8-9-16(23)15(11-14)17(24)22-13-6-4-12(5-7-13)18(19,20)21/h4-9,11,23H,2-3,10H2,1H3,(H,22,24)

AuxInfo 1/1/N:14,15,16,1,2,3,4,6,5,17,7,9,10,12,8,11,13,18,24,25,26,19,23,20,21,22,27/E:(4,5)(6,7)(19,20,21)(25,26)/F:m/E:m/CRV:27.6/rA:45nCCCCCCCCCCCCCCCCCCNOOOOFFFSHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s7;s1d2;s3d4;s5d8;s6d7;s8;;s14;s15;s16;s9;s10s13;d13;;;s11;s18;s18;s18;s12s17d21d22;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;s16;s17;s17;s19;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7357,6.0117,0;-.8659,6.5156,0;.0038,5.0143,0;-.866,4.5104,0;;0,2.0104,0;-1.7314,5.0117,0;.0082,6.0194,0;-.866,3.5104,0;4.3347,8.5257,0;3.4694,8.0244,0;2.6041,7.5232,0;1.7388,7.0219,0;0,-1,0;0,3.0104,0;-1.7321,3.0104,0;.3723,7.386,0;1.3748,5.6554,0;-2.5967,4.5104,0;1,-1,0;-1,-1,0;0,-2,0;.8735,6.5207,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1694,6.2604,0;-.8681,7.0156,0;.4364,4.7636,0;4.0841,8.9583,0;4.5854,8.093,0;4.7674,8.7763,0;3.7201,7.5918,0;3.2188,8.4571,0;2.8548,7.0905,0;2.3535,7.9558,0;1.9895,6.5893,0;1.4882,7.4546,0;.433,3.2604,0;-2.5959,4.0104,0;

Duplicates CHEMBL100268

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100268.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100268.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100268.sdf

Formula	C₁₈H₁₈F₃NO₄S
MW	401.4
InChIKey	JNWLUSYEQUSWDC-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.07
logP	5.3909
PSA	91.85
MR	95.1962
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-293.16647
PM7_Total_Energy_ev	-5396.14993
PM7_Electronic_Energy_ev	-36507.82845
PM7_Dipole_Debye	6.42344
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.829
PM7_LUMO_Energy_ev	-1.404
PM7_COSMO_Area_square_ang	393.44
PM7_COSMO_Volue_cubic_ang	428
PM7_Electron_Affinity_ev	1.404
PM7_Ionization_Energy_ev	9.829
PM7_Energy_Gap_ev	8.425
PM7_Global_Hardness_ev	4.2125
PM7_Global_Softness_ev	0.23738872403560832
PM7_Chemical_Potential_ev	-5.6165
PM7_Electronigativity_ev	5.6165
PM7_Back_Donation_Energy_ev	-1.053125
PM7_Electrophilicity_ev	3.744222225519288
OPENEYE_Name	5-butylsulfonyl-2-hydroxy-~{N}-[4-(trifluoromethyl)phenyl]benzamide
SMILES	c1cc(ccc1C(F)(F)F)NC(=O)c2cc(ccc2O)S(=O)(=O)CCCC
Canonical_SMILES	CCCCS(=O)(=O)c1ccc(c(c1)C(=O)Nc1ccc(cc1)C(F)(F)F)O
InChI	1/C18H18F3NO4S/c1-2-3-10-27(25,26)14-8-9-16(23)15(11-14)17(24)22-13-6-4-12(5-7-13)18(19,20)21/h4-9,11,23H,2-3,10H2,1H3,(H,22,24)/f/h22H
InChI_3D	1S/C18H18F3NO4S/c1-2-3-10-27(25,26)14-8-9-16(23)15(11-14)17(24)22-13-6-4-12(5-7-13)18(19,20)21/h4-9,11,23H,2-3,10H2,1H3,(H,22,24)
AuxInfo	1/1/N:14,15,16,1,2,3,4,6,5,17,7,9,10,12,8,11,13,18,24,25,26,19,23,20,21,22,27/E:(4,5)(6,7)(19,20,21)(25,26)/F:m/E:m/CRV:27.6/rA:45nCCCCCCCCCCCCCCCCCCNOOOOFFFSHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s7;s1d2;s3d4;s5d8;s6d7;s8;;s14;s15;s16;s9;s10s13;d13;;;s11;s18;s18;s18;s12s17d21d22;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;s16;s17;s17;s19;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7357,6.0117,0;-.8659,6.5156,0;.0038,5.0143,0;-.866,4.5104,0;;0,2.0104,0;-1.7314,5.0117,0;.0082,6.0194,0;-.866,3.5104,0;4.3347,8.5257,0;3.4694,8.0244,0;2.6041,7.5232,0;1.7388,7.0219,0;0,-1,0;0,3.0104,0;-1.7321,3.0104,0;.3723,7.386,0;1.3748,5.6554,0;-2.5967,4.5104,0;1,-1,0;-1,-1,0;0,-2,0;.8735,6.5207,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1694,6.2604,0;-.8681,7.0156,0;.4364,4.7636,0;4.0841,8.9583,0;4.5854,8.093,0;4.7674,8.7763,0;3.7201,7.5918,0;3.2188,8.4571,0;2.8548,7.0905,0;2.3535,7.9558,0;1.9895,6.5893,0;1.4882,7.4546,0;.433,3.2604,0;-2.5959,4.0104,0;
Duplicates	CHEMBL100268
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100268.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100268.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100268.sdf