CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192286_s0_t1 (2534658)

Formula C₁₄H₁₄FNO₂

MW 247.27

InChIKey ANSAYHKLKIQWNR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 33

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

logP 2.796

PSA 46.5

MR 67.2075

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.16638

PM7_Total_Energy_ev -3150.93476

PM7_Electronic_Energy_ev -19679.42506

PM7_Dipole_Debye 2.58815

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.158

PM7_LUMO_Energy_ev -0.908

PM7_COSMO_Area_square_ang 266.27

PM7_COSMO_Volue_cubic_ang 294.52

PM7_Electron_Affinity_ev 0.908

PM7_Ionization_Energy_ev 10.158

PM7_Energy_Gap_ev 9.25

PM7_Global_Hardness_ev 4.625

PM7_Global_Softness_ev 0.21621621621621623

PM7_Chemical_Potential_ev -5.533

PM7_Electronigativity_ev 5.533

PM7_Back_Donation_Energy_ev -1.15625

PM7_Electrophilicity_ev 3.3096312432432433

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

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

Canonical_SMILES C[C@H]1CC(=O)C/C(=NC(=O)c2ccccc2F)/C1

InChI 1/C14H14FNO2/c1-9-6-10(8-11(17)7-9)16-14(18)12-4-2-3-5-13(12)15/h2-5,9H,6-8H2,1H3

InChI_3D 1S/C14H14FNO2/c1-9-6-10(8-11(17)7-9)16-14(18)12-4-2-3-5-13(12)15/h2-5,9H,6-8H2,1H3/b16-10-/t9-/m1/s1

AuxInfo 1/0/N:14,1,2,3,4,11,12,7,13,8,9,5,6,10,18,15,16,17/rA:32cCCCCCCCCCCCCCCNOOFHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s5;s8;s9;s11s12;s13;w8s10;d9;d10;s6;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;2.6099,4.5028,0;2.6054,3.4976,0;3.4796,5.0066,0;1.735,2.0001,0;3.4707,2.9963,0;4.3449,4.4951,0;4.3404,3.4899,0;5.3262,3.6583,0;1.7379,3.0001,0;3.484,6.0066,0;2.5995,1.4976,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.1173,4.4171,0;2.4391,4.9727,0;3.7901,2.6115,0;3.148,2.6144,0;4.5198,4.9635,0;4.8367,4.4052,0;4.5085,3.019,0;5.242,4.1512,0;5.4103,3.1654,0;5.819,3.7425,0;

Duplicates CHEMBL5192286_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192286_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192286_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192286_s0_t1.sdf

Formula	C₁₄H₁₄FNO₂
MW	247.27
InChIKey	ANSAYHKLKIQWNR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	33
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
logP	2.796
PSA	46.5
MR	67.2075
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.16638
PM7_Total_Energy_ev	-3150.93476
PM7_Electronic_Energy_ev	-19679.42506
PM7_Dipole_Debye	2.58815
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.158
PM7_LUMO_Energy_ev	-0.908
PM7_COSMO_Area_square_ang	266.27
PM7_COSMO_Volue_cubic_ang	294.52
PM7_Electron_Affinity_ev	0.908
PM7_Ionization_Energy_ev	10.158
PM7_Energy_Gap_ev	9.25
PM7_Global_Hardness_ev	4.625
PM7_Global_Softness_ev	0.21621621621621623
PM7_Chemical_Potential_ev	-5.533
PM7_Electronigativity_ev	5.533
PM7_Back_Donation_Energy_ev	-1.15625
PM7_Electrophilicity_ev	3.3096312432432433
OPENEYE_Name	(~{N}~{Z})-2-fluoro-~{N}-[(3~{R})-3-methyl-5-oxo-cyclohexylidene]benzamide
SMILES	c1ccc(c(c1)C(=O)N=C2CC(=O)CC(C2)C)F
Canonical_SMILES	C[C@H]1CC(=O)C/C(=NC(=O)c2ccccc2F)/C1
InChI	1/C14H14FNO2/c1-9-6-10(8-11(17)7-9)16-14(18)12-4-2-3-5-13(12)15/h2-5,9H,6-8H2,1H3
InChI_3D	1S/C14H14FNO2/c1-9-6-10(8-11(17)7-9)16-14(18)12-4-2-3-5-13(12)15/h2-5,9H,6-8H2,1H3/b16-10-/t9-/m1/s1
AuxInfo	1/0/N:14,1,2,3,4,11,12,7,13,8,9,5,6,10,18,15,16,17/rA:32cCCCCCCCCCCCCCCNOOFHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s5;s8;s9;s11s12;s13;w8s10;d9;d10;s6;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;2.6099,4.5028,0;2.6054,3.4976,0;3.4796,5.0066,0;1.735,2.0001,0;3.4707,2.9963,0;4.3449,4.4951,0;4.3404,3.4899,0;5.3262,3.6583,0;1.7379,3.0001,0;3.484,6.0066,0;2.5995,1.4976,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.1173,4.4171,0;2.4391,4.9727,0;3.7901,2.6115,0;3.148,2.6144,0;4.5198,4.9635,0;4.8367,4.4052,0;4.5085,3.019,0;5.242,4.1512,0;5.4103,3.1654,0;5.819,3.7425,0;
Duplicates	CHEMBL5192286_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192286_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192286_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192286_s0_t1.sdf