CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192234_s0_t1 (2534609)

Formula C₁₅H₁₄F₃NO₂

MW 297.28

InChIKey KQDZPKQZXNBSQX-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 -205.37268

PM7_Total_Energy_ev -4205.9114

PM7_Electronic_Energy_ev -25159.33241

PM7_Dipole_Debye 5.47896

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.508

PM7_LUMO_Energy_ev -1.418

PM7_COSMO_Area_square_ang 304.89

PM7_COSMO_Volue_cubic_ang 333.37

PM7_Electron_Affinity_ev 1.418

PM7_Ionization_Energy_ev 10.508

PM7_Energy_Gap_ev 9.09

PM7_Global_Hardness_ev 4.545

PM7_Global_Softness_ev 0.22002200220022003

PM7_Chemical_Potential_ev -5.963

PM7_Electronigativity_ev 5.963

PM7_Back_Donation_Energy_ev -1.13625

PM7_Electrophilicity_ev 3.9117017601760176

OPENEYE_Name (~{N}~{Z})-~{N}-[(3~{R})-3-methyl-5-oxo-cyclohexylidene]-4-(trifluoromethyl)benzamide

SMILES c1cc(ccc1C(=O)N=C2CC(=O)CC(C2)C)C(F)(F)F

Canonical_SMILES C[C@H]1CC(=O)C/C(=NC(=O)c2ccc(cc2)C(F)(F)F)/C1

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

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/h2-5,9H,6-8H2,1H3/b19-12-/t9-/m1/s1

AuxInfo 1/0/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)/rA:35cCCCCCCCCCCCCCCCNOOFFFHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;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;-1.7358,-3.0039,0;-.866,-2.5,0;-1.7403,-4.009,0;0,-1,0;-.0007,-3.0013,0;-.8661,-4.5052,0;.0037,-4.0013,0;.6062,-5.6443,0;0,3.0104,0;-.866,-1.5,0;-2.6056,-4.5103,0;.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;-1.9066,-2.5339,0;-2.2284,-3.0895,0;.4919,-3.0869,0;.1701,-2.5313,0;-1.1855,-4.8899,0;-.5434,-4.8871,0;.4958,-3.9128,0;.1367,-5.8164,0;1.0756,-5.4722,0;.7783,-6.1137,0;

Duplicates CHEMBL5192234_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192234_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192234_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192234_s0_t1.sdf

Formula	C₁₅H₁₄F₃NO₂
MW	297.28
InChIKey	KQDZPKQZXNBSQX-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	-205.37268
PM7_Total_Energy_ev	-4205.9114
PM7_Electronic_Energy_ev	-25159.33241
PM7_Dipole_Debye	5.47896
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.508
PM7_LUMO_Energy_ev	-1.418
PM7_COSMO_Area_square_ang	304.89
PM7_COSMO_Volue_cubic_ang	333.37
PM7_Electron_Affinity_ev	1.418
PM7_Ionization_Energy_ev	10.508
PM7_Energy_Gap_ev	9.09
PM7_Global_Hardness_ev	4.545
PM7_Global_Softness_ev	0.22002200220022003
PM7_Chemical_Potential_ev	-5.963
PM7_Electronigativity_ev	5.963
PM7_Back_Donation_Energy_ev	-1.13625
PM7_Electrophilicity_ev	3.9117017601760176
OPENEYE_Name	(~{N}~{Z})-~{N}-[(3~{R})-3-methyl-5-oxo-cyclohexylidene]-4-(trifluoromethyl)benzamide
SMILES	c1cc(ccc1C(=O)N=C2CC(=O)CC(C2)C)C(F)(F)F
Canonical_SMILES	C[C@H]1CC(=O)C/C(=NC(=O)c2ccc(cc2)C(F)(F)F)/C1
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/h2-5,9H,6-8H2,1H3
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/h2-5,9H,6-8H2,1H3/b19-12-/t9-/m1/s1
AuxInfo	1/0/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)/rA:35cCCCCCCCCCCCCCCCNOOFFFHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;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;-1.7358,-3.0039,0;-.866,-2.5,0;-1.7403,-4.009,0;0,-1,0;-.0007,-3.0013,0;-.8661,-4.5052,0;.0037,-4.0013,0;.6062,-5.6443,0;0,3.0104,0;-.866,-1.5,0;-2.6056,-4.5103,0;.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;-1.9066,-2.5339,0;-2.2284,-3.0895,0;.4919,-3.0869,0;.1701,-2.5313,0;-1.1855,-4.8899,0;-.5434,-4.8871,0;.4958,-3.9128,0;.1367,-5.8164,0;1.0756,-5.4722,0;.7783,-6.1137,0;
Duplicates	CHEMBL5192234_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192234_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192234_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192234_s0_t1.sdf