CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192234_s0_t0 (2534608)

Formula C₁₅H₁₄F₃NO₂

MW 297.28

InChIKey FAVJAJGLVOGPLA-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 -208.56497

PM7_Total_Energy_ev -4206.05569

PM7_Electronic_Energy_ev -24896.42495

PM7_Dipole_Debye 6.77044

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.61

PM7_LUMO_Energy_ev -1.522

PM7_COSMO_Area_square_ang 307

PM7_COSMO_Volue_cubic_ang 332.07

PM7_Electron_Affinity_ev 1.522

PM7_Ionization_Energy_ev 9.61

PM7_Energy_Gap_ev 8.088

PM7_Global_Hardness_ev 4.044

PM7_Global_Softness_ev 0.24727992087042533

PM7_Chemical_Potential_ev -5.566

PM7_Electronigativity_ev 5.566

PM7_Back_Donation_Energy_ev -1.011

PM7_Electrophilicity_ev 3.8304099901088033

OPENEYE_Name ~{N}-[(5~{R})-5-methyl-3-oxo-cyclohexen-1-yl]-4-(trifluoromethyl)benzamide

SMILES c1cc(ccc1C(=O)NC2=CC(=O)CC(C2)C)C(F)(F)F

Canonical_SMILES C[C@@H]1CC(=CC(=O)C1)NC(=O)c1ccc(cc1)C(F)(F)F

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

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

AuxInfo 1/1/N:14,1,2,3,4,11,12,7,13,5,6,8,9,10,15,19,20,21,16,17,18/E:(2,3)(4,5)(16,17,18)/F:m/E:m/rA:35cCCCCCCCCCCCCCCCNOOFFFHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;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;.0007,-3.0013,0;.866,-2.5,0;-.0037,-4.0013,0;0,-1,0;1.7358,-3.0039,0;.8661,-4.5052,0;1.7403,-4.009,0;3.4636,-3.7042,0;0,3.0104,0;.866,-1.5,0;-.8711,-4.4988,0;-.866,-1.5,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.432,-2.7506,0;1.9066,-2.5339,0;2.2284,-3.0895,0;1.1855,-4.8899,0;.5434,-4.8871,0;1.9097,-4.4794,0;3.3765,-3.2119,0;3.5506,-4.1966,0;3.9559,-3.6171,0;1.299,-1.25,0;

Duplicates CHEMBL5192234_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192234_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192234_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192234_s0_t0.sdf

Formula	C₁₅H₁₄F₃NO₂
MW	297.28
InChIKey	FAVJAJGLVOGPLA-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	-208.56497
PM7_Total_Energy_ev	-4206.05569
PM7_Electronic_Energy_ev	-24896.42495
PM7_Dipole_Debye	6.77044
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.61
PM7_LUMO_Energy_ev	-1.522
PM7_COSMO_Area_square_ang	307
PM7_COSMO_Volue_cubic_ang	332.07
PM7_Electron_Affinity_ev	1.522
PM7_Ionization_Energy_ev	9.61
PM7_Energy_Gap_ev	8.088
PM7_Global_Hardness_ev	4.044
PM7_Global_Softness_ev	0.24727992087042533
PM7_Chemical_Potential_ev	-5.566
PM7_Electronigativity_ev	5.566
PM7_Back_Donation_Energy_ev	-1.011
PM7_Electrophilicity_ev	3.8304099901088033
OPENEYE_Name	~{N}-[(5~{R})-5-methyl-3-oxo-cyclohexen-1-yl]-4-(trifluoromethyl)benzamide
SMILES	c1cc(ccc1C(=O)NC2=CC(=O)CC(C2)C)C(F)(F)F
Canonical_SMILES	C[C@@H]1CC(=CC(=O)C1)NC(=O)c1ccc(cc1)C(F)(F)F
InChI	1/C15H14F3NO2/c1-9-6-12(8-13(20)7-9)19-14(21)10-2-4-11(5-3-10)15(16,17)18/h2-5,8-9H,6-7H2,1H3,(H,19,21)/f/h19H
InChI_3D	1S/C15H14F3NO2/c1-9-6-12(8-13(20)7-9)19-14(21)10-2-4-11(5-3-10)15(16,17)18/h2-5,8-9H,6-7H2,1H3,(H,19,21)/t9-/m1/s1
AuxInfo	1/1/N:14,1,2,3,4,11,12,7,13,5,6,8,9,10,15,19,20,21,16,17,18/E:(2,3)(4,5)(16,17,18)/F:m/E:m/rA:35cCCCCCCCCCCCCCCCNOOFFFHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;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;.0007,-3.0013,0;.866,-2.5,0;-.0037,-4.0013,0;0,-1,0;1.7358,-3.0039,0;.8661,-4.5052,0;1.7403,-4.009,0;3.4636,-3.7042,0;0,3.0104,0;.866,-1.5,0;-.8711,-4.4988,0;-.866,-1.5,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.432,-2.7506,0;1.9066,-2.5339,0;2.2284,-3.0895,0;1.1855,-4.8899,0;.5434,-4.8871,0;1.9097,-4.4794,0;3.3765,-3.2119,0;3.5506,-4.1966,0;3.9559,-3.6171,0;1.299,-1.25,0;
Duplicates	CHEMBL5192234_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192234_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192234_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192234_s0_t0.sdf