CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187358_t0 (2529260)

Formula C₁₄H₈ClF₃N₂O₄

MW 360.68

InChIKey SOTKOWZGWPCOFJ-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.5

logP 4.7125

PSA 98.99

MR 79.9327

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -203.69237

PM7_Total_Energy_ev -5042.7472

PM7_Electronic_Energy_ev -30420.01288

PM7_Dipole_Debye 7.62749

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.858

PM7_LUMO_Energy_ev -1.75

PM7_COSMO_Area_square_ang 321.61

PM7_COSMO_Volue_cubic_ang 351.32

PM7_Electron_Affinity_ev 1.75

PM7_Ionization_Energy_ev 9.858

PM7_Energy_Gap_ev 8.108

PM7_Global_Hardness_ev 4.054

PM7_Global_Softness_ev 0.246669955599408

PM7_Chemical_Potential_ev -5.804

PM7_Electronigativity_ev 5.804

PM7_Back_Donation_Energy_ev -1.0135

PM7_Electrophilicity_ev 4.154713369511594

OPENEYE_Name ~{N}-(2-chloro-4-nitro-phenyl)-2-hydroxy-5-(trifluoromethyl)benzamide

SMILES c1cc(c(cc1C(F)(F)F)C(=O)Nc2ccc(cc2Cl)[N+](=O)[O-])O

Canonical_SMILES Clc1cc(ccc1NC(=O)c1cc(ccc1O)C(F)(F)F)[N](=O)O

InChI 1/C14H8ClF3N2O4/c15-10-6-8(20(23)24)2-3-11(10)19-13(22)9-5-7(14(16,17)18)1-4-12(9)21/h1-6,21H,(H,19,22)/f/h19H

InChI_3D 1S/C14H9ClF3N2O4/c15-10-6-8(20(23)24)2-3-11(10)19-13(22)9-5-7(14(16,17)18)1-4-12(9)21/h1-6,21H,(H,19,22)(H,23,24)

AuxInfo 1/1/N:1,3,2,4,5,6,8,10,7,12,9,11,13,14,24,21,22,23,15,16,20,18,17,19/E:(16,17,18)(23,24)/F:m/E:m/CRV:20.5/rA:32nCCCCCCCCCCCCCCNN+O-OOOFFFClHHHHHHHH/rB:;d2;d1;;;s5;s1d5;s2;s3d6;s4d7;s6d9;s7;s8;s9s13;s10;s16;d13;d16;s11;s14;s14;s14;s12;s1;s2;s3;s4;s5;s6;s15;s20;/rC:-.8675,.4975,0;3.473,2.9899,0;4.3405,3.4873,0;-.8675,1.5027,0;.8675,.4975,0;3.4818,4.995,0;.8675,1.5027,0;;2.6054,3.4976,0;4.3493,4.4873,0;0,2.0104,0;2.6054,4.5027,0;1.735,2.0001,0;0,-1,0;1.7379,3.0001,0;5.219,4.9809,0;5.2264,5.9809,0;2.5995,1.4976,0;6.0813,4.4745,0;0,3.0104,0;1,-1,0;-1,-1,0;0,-2,0;1.7424,5.0078,0;-1.3001,.2469,0;3.4708,2.4899,0;4.7721,3.2347,0;-1.3012,1.7514,0;1.3001,.2469,0;3.4862,5.495,0;1.3057,3.2514,0;-.433,3.2604,0;

Duplicates CHEMBL5187358_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187358_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187358_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187358_t0.sdf

Formula	C₁₄H₈ClF₃N₂O₄
MW	360.68
InChIKey	SOTKOWZGWPCOFJ-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.5
logP	4.7125
PSA	98.99
MR	79.9327
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-203.69237
PM7_Total_Energy_ev	-5042.7472
PM7_Electronic_Energy_ev	-30420.01288
PM7_Dipole_Debye	7.62749
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.858
PM7_LUMO_Energy_ev	-1.75
PM7_COSMO_Area_square_ang	321.61
PM7_COSMO_Volue_cubic_ang	351.32
PM7_Electron_Affinity_ev	1.75
PM7_Ionization_Energy_ev	9.858
PM7_Energy_Gap_ev	8.108
PM7_Global_Hardness_ev	4.054
PM7_Global_Softness_ev	0.246669955599408
PM7_Chemical_Potential_ev	-5.804
PM7_Electronigativity_ev	5.804
PM7_Back_Donation_Energy_ev	-1.0135
PM7_Electrophilicity_ev	4.154713369511594
OPENEYE_Name	~{N}-(2-chloro-4-nitro-phenyl)-2-hydroxy-5-(trifluoromethyl)benzamide
SMILES	c1cc(c(cc1C(F)(F)F)C(=O)Nc2ccc(cc2Cl)[N+](=O)[O-])O
Canonical_SMILES	Clc1cc(ccc1NC(=O)c1cc(ccc1O)C(F)(F)F)[N](=O)O
InChI	1/C14H8ClF3N2O4/c15-10-6-8(20(23)24)2-3-11(10)19-13(22)9-5-7(14(16,17)18)1-4-12(9)21/h1-6,21H,(H,19,22)/f/h19H
InChI_3D	1S/C14H9ClF3N2O4/c15-10-6-8(20(23)24)2-3-11(10)19-13(22)9-5-7(14(16,17)18)1-4-12(9)21/h1-6,21H,(H,19,22)(H,23,24)
AuxInfo	1/1/N:1,3,2,4,5,6,8,10,7,12,9,11,13,14,24,21,22,23,15,16,20,18,17,19/E:(16,17,18)(23,24)/F:m/E:m/CRV:20.5/rA:32nCCCCCCCCCCCCCCNN+O-OOOFFFClHHHHHHHH/rB:;d2;d1;;;s5;s1d5;s2;s3d6;s4d7;s6d9;s7;s8;s9s13;s10;s16;d13;d16;s11;s14;s14;s14;s12;s1;s2;s3;s4;s5;s6;s15;s20;/rC:-.8675,.4975,0;3.473,2.9899,0;4.3405,3.4873,0;-.8675,1.5027,0;.8675,.4975,0;3.4818,4.995,0;.8675,1.5027,0;;2.6054,3.4976,0;4.3493,4.4873,0;0,2.0104,0;2.6054,4.5027,0;1.735,2.0001,0;0,-1,0;1.7379,3.0001,0;5.219,4.9809,0;5.2264,5.9809,0;2.5995,1.4976,0;6.0813,4.4745,0;0,3.0104,0;1,-1,0;-1,-1,0;0,-2,0;1.7424,5.0078,0;-1.3001,.2469,0;3.4708,2.4899,0;4.7721,3.2347,0;-1.3012,1.7514,0;1.3001,.2469,0;3.4862,5.495,0;1.3057,3.2514,0;-.433,3.2604,0;
Duplicates	CHEMBL5187358_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187358_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187358_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187358_t0.sdf