CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196477_s0_t1 (2539267)

Formula C₁₅H₁₄F₃NO₂

MW 297.28

InChIKey MHTNWLDEFYZYFV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.77

logP 3.6757

PSA 46.5

MR 72.2515

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -203.69371

PM7_Total_Energy_ev -4205.80559

PM7_Electronic_Energy_ev -26606.891

PM7_Dipole_Debye 6.47852

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.427

PM7_LUMO_Energy_ev -1.187

PM7_COSMO_Area_square_ang 294.33

PM7_COSMO_Volue_cubic_ang 328.95

PM7_Electron_Affinity_ev 1.187

PM7_Ionization_Energy_ev 10.427

PM7_Energy_Gap_ev 9.24

PM7_Global_Hardness_ev 4.62

PM7_Global_Softness_ev 0.21645021645021645

PM7_Chemical_Potential_ev -5.807

PM7_Electronigativity_ev 5.807

PM7_Back_Donation_Energy_ev -1.155

PM7_Electrophilicity_ev 3.6494858225108224

OPENEYE_Name (~{N}~{Z})-~{N}-[(3~{R})-3-methyl-5-oxo-cyclohexylidene]-2-(trifluoromethyl)benzamide

SMILES c1ccc(c(c1)C(=O)N=C2CC(=O)CC(C2)C)C(F)(F)F

Canonical_SMILES C[C@H]1CC(=O)C/C(=NC(=O)c2ccccc2C(F)(F)F)/C1

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/h2-5,9H,6-8H2,1H3

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/h2-5,9H,6-8H2,1H3/b19-10-/t9-/m1/s1

AuxInfo 1/0/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)/rA:35cCCCCCCCCCCCCCCCNOOFFFHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s5;s8;s9;s11s12;s13;s6;w8s10;d9;d10;s15;s15;s15;s1;s2;s3;s4;s7;s7;s11;s11;s12;s12;s13;s14;s14;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.2605,4.8759,0;3.2561,3.8707,0;4.1302,5.3797,0;2.3856,2.3732,0;4.1214,3.3693,0;4.9955,4.8682,0;4.991,3.863,0;5.9768,4.0314,0;0,3.0104,0;2.3886,3.3732,0;4.1346,6.3797,0;3.2502,1.8707,0;-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;2.7679,4.7902,0;3.0897,5.3458,0;4.4407,2.9846,0;3.7987,2.9874,0;5.1704,5.3366,0;5.4873,4.7783,0;5.1591,3.3921,0;5.8926,4.5242,0;6.061,3.5385,0;6.4696,4.1156,0;

Duplicates CHEMBL5196477_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196477_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196477_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196477_s0_t1.sdf

Formula	C₁₅H₁₄F₃NO₂
MW	297.28
InChIKey	MHTNWLDEFYZYFV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.77
logP	3.6757
PSA	46.5
MR	72.2515
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-203.69371
PM7_Total_Energy_ev	-4205.80559
PM7_Electronic_Energy_ev	-26606.891
PM7_Dipole_Debye	6.47852
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.427
PM7_LUMO_Energy_ev	-1.187
PM7_COSMO_Area_square_ang	294.33
PM7_COSMO_Volue_cubic_ang	328.95
PM7_Electron_Affinity_ev	1.187
PM7_Ionization_Energy_ev	10.427
PM7_Energy_Gap_ev	9.24
PM7_Global_Hardness_ev	4.62
PM7_Global_Softness_ev	0.21645021645021645
PM7_Chemical_Potential_ev	-5.807
PM7_Electronigativity_ev	5.807
PM7_Back_Donation_Energy_ev	-1.155
PM7_Electrophilicity_ev	3.6494858225108224
OPENEYE_Name	(~{N}~{Z})-~{N}-[(3~{R})-3-methyl-5-oxo-cyclohexylidene]-2-(trifluoromethyl)benzamide
SMILES	c1ccc(c(c1)C(=O)N=C2CC(=O)CC(C2)C)C(F)(F)F
Canonical_SMILES	C[C@H]1CC(=O)C/C(=NC(=O)c2ccccc2C(F)(F)F)/C1
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/h2-5,9H,6-8H2,1H3
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/h2-5,9H,6-8H2,1H3/b19-10-/t9-/m1/s1
AuxInfo	1/0/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)/rA:35cCCCCCCCCCCCCCCCNOOFFFHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s5;s8;s9;s11s12;s13;s6;w8s10;d9;d10;s15;s15;s15;s1;s2;s3;s4;s7;s7;s11;s11;s12;s12;s13;s14;s14;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.2605,4.8759,0;3.2561,3.8707,0;4.1302,5.3797,0;2.3856,2.3732,0;4.1214,3.3693,0;4.9955,4.8682,0;4.991,3.863,0;5.9768,4.0314,0;0,3.0104,0;2.3886,3.3732,0;4.1346,6.3797,0;3.2502,1.8707,0;-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;2.7679,4.7902,0;3.0897,5.3458,0;4.4407,2.9846,0;3.7987,2.9874,0;5.1704,5.3366,0;5.4873,4.7783,0;5.1591,3.3921,0;5.8926,4.5242,0;6.061,3.5385,0;6.4696,4.1156,0;
Duplicates	CHEMBL5196477_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196477_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196477_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196477_s0_t1.sdf