CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192286_s0_t0 (2534657)

Formula C₁₄H₁₄FNO₂

MW 247.27

InChIKey SVJYMWFYENKVHG-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 33

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 2.54

logP 2.8293

PSA 46.17

MR 65.8502

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.84157

PM7_Total_Energy_ev -3150.75973

PM7_Electronic_Energy_ev -19319.88524

PM7_Dipole_Debye 8.11932

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.3

PM7_LUMO_Energy_ev -1.149

PM7_COSMO_Area_square_ang 269.5

PM7_COSMO_Volue_cubic_ang 289.07

PM7_Electron_Affinity_ev 1.149

PM7_Ionization_Energy_ev 9.3

PM7_Energy_Gap_ev 8.151

PM7_Global_Hardness_ev 4.0755

PM7_Global_Softness_ev 0.245368666421298

PM7_Chemical_Potential_ev -5.2245

PM7_Electronigativity_ev 5.2245

PM7_Back_Donation_Energy_ev -1.018875

PM7_Electrophilicity_ev 3.348717979389032

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

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

Canonical_SMILES C[C@@H]1CC(=CC(=O)C1)NC(=O)c1ccccc1F

InChI 1/C14H14FNO2/c1-9-6-10(8-11(17)7-9)16-14(18)12-4-2-3-5-13(12)15/h2-5,8-9H,6-7H2,1H3,(H,16,18)/f/h16H

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

AuxInfo 1/1/N:14,1,2,3,4,11,12,7,13,8,9,5,6,10,18,15,16,17/F:m/rA:32cCCCCCCCCCCCCCCNOOFHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s5;s8;s9;s11s12;s13;s8s10;d9;d10;s6;s1;s2;s3;s4;s7;s11;s11;s12;s12;s13;s14;s14;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.4714,2.9951,0;3.467,1.995,0;4.3368,3.4963,0;1.735,2.0001,0;4.3368,1.4911,0;5.2066,2.9924,0;5.211,1.9872,0;5.8038,.3407,0;2.5995,1.4976,0;4.3368,4.4963,0;1.7379,3.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.0388,3.2457,0;4.0141,1.1092,0;4.6561,1.1064,0;5.6992,2.9068,0;5.3774,3.4623,0;5.7034,2.0743,0;5.3334,.1713,0;6.2743,.5101,0;5.9732,-.1297,0;2.5981,.9976,0;

Duplicates CHEMBL5192286_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192286_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192286_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192286_s0_t0.sdf

Formula	C₁₄H₁₄FNO₂
MW	247.27
InChIKey	SVJYMWFYENKVHG-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	33
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	2.54
logP	2.8293
PSA	46.17
MR	65.8502
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.84157
PM7_Total_Energy_ev	-3150.75973
PM7_Electronic_Energy_ev	-19319.88524
PM7_Dipole_Debye	8.11932
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.3
PM7_LUMO_Energy_ev	-1.149
PM7_COSMO_Area_square_ang	269.5
PM7_COSMO_Volue_cubic_ang	289.07
PM7_Electron_Affinity_ev	1.149
PM7_Ionization_Energy_ev	9.3
PM7_Energy_Gap_ev	8.151
PM7_Global_Hardness_ev	4.0755
PM7_Global_Softness_ev	0.245368666421298
PM7_Chemical_Potential_ev	-5.2245
PM7_Electronigativity_ev	5.2245
PM7_Back_Donation_Energy_ev	-1.018875
PM7_Electrophilicity_ev	3.348717979389032
OPENEYE_Name	2-fluoro-~{N}-[(5~{R})-5-methyl-3-oxo-cyclohexen-1-yl]benzamide
SMILES	c1ccc(c(c1)C(=O)NC2=CC(=O)CC(C2)C)F
Canonical_SMILES	C[C@@H]1CC(=CC(=O)C1)NC(=O)c1ccccc1F
InChI	1/C14H14FNO2/c1-9-6-10(8-11(17)7-9)16-14(18)12-4-2-3-5-13(12)15/h2-5,8-9H,6-7H2,1H3,(H,16,18)/f/h16H
InChI_3D	1S/C14H14FNO2/c1-9-6-10(8-11(17)7-9)16-14(18)12-4-2-3-5-13(12)15/h2-5,8-9H,6-7H2,1H3,(H,16,18)/t9-/m1/s1
AuxInfo	1/1/N:14,1,2,3,4,11,12,7,13,8,9,5,6,10,18,15,16,17/F:m/rA:32cCCCCCCCCCCCCCCNOOFHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s5;s8;s9;s11s12;s13;s8s10;d9;d10;s6;s1;s2;s3;s4;s7;s11;s11;s12;s12;s13;s14;s14;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.4714,2.9951,0;3.467,1.995,0;4.3368,3.4963,0;1.735,2.0001,0;4.3368,1.4911,0;5.2066,2.9924,0;5.211,1.9872,0;5.8038,.3407,0;2.5995,1.4976,0;4.3368,4.4963,0;1.7379,3.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.0388,3.2457,0;4.0141,1.1092,0;4.6561,1.1064,0;5.6992,2.9068,0;5.3774,3.4623,0;5.7034,2.0743,0;5.3334,.1713,0;6.2743,.5101,0;5.9732,-.1297,0;2.5981,.9976,0;
Duplicates	CHEMBL5192286_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192286_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192286_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192286_s0_t0.sdf