CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196477_s0_t0 (2539266)

Formula C₁₅H₁₄F₃NO₂

MW 297.28

InChIKey HNDADFHYGNRHJH-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.97

logP 3.709

PSA 46.17

MR 70.8942

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -206.91867

PM7_Total_Energy_ev -4205.95175

PM7_Electronic_Energy_ev -26263.29061

PM7_Dipole_Debye 10.32404

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.48

PM7_LUMO_Energy_ev -1.261

PM7_COSMO_Area_square_ang 298.13

PM7_COSMO_Volue_cubic_ang 329.78

PM7_Electron_Affinity_ev 1.261

PM7_Ionization_Energy_ev 9.48

PM7_Energy_Gap_ev 8.219

PM7_Global_Hardness_ev 4.1095

PM7_Global_Softness_ev 0.24333860566978952

PM7_Chemical_Potential_ev -5.3705

PM7_Electronigativity_ev 5.3705

PM7_Back_Donation_Energy_ev -1.027375

PM7_Electrophilicity_ev 3.5092189134931258

OPENEYE_Name ~{N}-[(5~{R})-5-methyl-3-oxo-cyclohexen-1-yl]-2-(trifluoromethyl)benzamide

SMILES c1ccc(c(c1)C(=O)NC2=CC(=O)CC(C2)C)C(F)(F)F

Canonical_SMILES C[C@@H]1CC(=CC(=O)C1)NC(=O)c1ccccc1C(F)(F)F

InChI 1/C15H14F3NO2/c1-9-6-10(8-11(20)7-9)19-14(21)12-4-2-3-5-13(12)15(16,17)18/h2-5,8-9H,6-7H2,1H3,(H,19,21)/f/h19H

InChI_3D 1S/C15H14F3NO2/c1-9-6-10(8-11(20)7-9)19-14(21)12-4-2-3-5-13(12)15(16,17)18/h2-5,8-9H,6-7H2,1H3,(H,19,21)/t9-/m1/s1

AuxInfo 1/1/N:14,1,2,3,4,11,12,7,13,8,9,5,6,10,15,19,20,21,16,17,18/E:(16,17,18)/F:m/E:m/rA:35cCCCCCCCCCCCCCCCNOOFFFHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s5;s8;s9;s11s12;s13;s6;s8s10;d9;d10;s15;s15;s15;s1;s2;s3;s4;s7;s11;s11;s12;s12;s13;s14;s14;s14;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;4.1221,3.3681,0;4.1177,2.3681,0;4.9874,3.8694,0;2.3856,2.3732,0;4.9874,1.8642,0;5.8572,3.3655,0;5.8616,2.3603,0;6.4544,.7138,0;0,3.0104,0;3.2502,1.8707,0;4.9875,4.8694,0;2.3886,3.3732,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.6894,3.6188,0;4.6647,1.4823,0;5.3067,1.4794,0;6.3498,3.2798,0;6.028,3.8354,0;6.354,2.4474,0;5.984,.5444,0;6.9249,.8832,0;6.6238,.2434,0;3.2487,1.3707,0;

Duplicates CHEMBL5196477_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196477_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196477_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196477_s0_t0.sdf

Formula	C₁₅H₁₄F₃NO₂
MW	297.28
InChIKey	HNDADFHYGNRHJH-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.97
logP	3.709
PSA	46.17
MR	70.8942
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-206.91867
PM7_Total_Energy_ev	-4205.95175
PM7_Electronic_Energy_ev	-26263.29061
PM7_Dipole_Debye	10.32404
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.48
PM7_LUMO_Energy_ev	-1.261
PM7_COSMO_Area_square_ang	298.13
PM7_COSMO_Volue_cubic_ang	329.78
PM7_Electron_Affinity_ev	1.261
PM7_Ionization_Energy_ev	9.48
PM7_Energy_Gap_ev	8.219
PM7_Global_Hardness_ev	4.1095
PM7_Global_Softness_ev	0.24333860566978952
PM7_Chemical_Potential_ev	-5.3705
PM7_Electronigativity_ev	5.3705
PM7_Back_Donation_Energy_ev	-1.027375
PM7_Electrophilicity_ev	3.5092189134931258
OPENEYE_Name	~{N}-[(5~{R})-5-methyl-3-oxo-cyclohexen-1-yl]-2-(trifluoromethyl)benzamide
SMILES	c1ccc(c(c1)C(=O)NC2=CC(=O)CC(C2)C)C(F)(F)F
Canonical_SMILES	C[C@@H]1CC(=CC(=O)C1)NC(=O)c1ccccc1C(F)(F)F
InChI	1/C15H14F3NO2/c1-9-6-10(8-11(20)7-9)19-14(21)12-4-2-3-5-13(12)15(16,17)18/h2-5,8-9H,6-7H2,1H3,(H,19,21)/f/h19H
InChI_3D	1S/C15H14F3NO2/c1-9-6-10(8-11(20)7-9)19-14(21)12-4-2-3-5-13(12)15(16,17)18/h2-5,8-9H,6-7H2,1H3,(H,19,21)/t9-/m1/s1
AuxInfo	1/1/N:14,1,2,3,4,11,12,7,13,8,9,5,6,10,15,19,20,21,16,17,18/E:(16,17,18)/F:m/E:m/rA:35cCCCCCCCCCCCCCCCNOOFFFHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s5;s8;s9;s11s12;s13;s6;s8s10;d9;d10;s15;s15;s15;s1;s2;s3;s4;s7;s11;s11;s12;s12;s13;s14;s14;s14;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;4.1221,3.3681,0;4.1177,2.3681,0;4.9874,3.8694,0;2.3856,2.3732,0;4.9874,1.8642,0;5.8572,3.3655,0;5.8616,2.3603,0;6.4544,.7138,0;0,3.0104,0;3.2502,1.8707,0;4.9875,4.8694,0;2.3886,3.3732,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.6894,3.6188,0;4.6647,1.4823,0;5.3067,1.4794,0;6.3498,3.2798,0;6.028,3.8354,0;6.354,2.4474,0;5.984,.5444,0;6.9249,.8832,0;6.6238,.2434,0;3.2487,1.3707,0;
Duplicates	CHEMBL5196477_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196477_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196477_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196477_s0_t0.sdf