CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100179_p0 (196)

Formula C₁₂H₁₄FN

MW 191.25

InChIKey FYGWJEDFEJZMIC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.45

logP 2.4825

PSA 3.24

MR 60.416

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.99241

PM7_Total_Energy_ev -2314.12454

PM7_Electronic_Energy_ev -13108.84266

PM7_Dipole_Debye 3.01775

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.776

PM7_LUMO_Energy_ev -0.23

PM7_COSMO_Area_square_ang 228.74

PM7_COSMO_Volue_cubic_ang 241.3

PM7_Electron_Affinity_ev 0.23

PM7_Ionization_Energy_ev 8.776

PM7_Energy_Gap_ev 8.546

PM7_Global_Hardness_ev 4.273

PM7_Global_Softness_ev 0.23402761525860052

PM7_Chemical_Potential_ev -4.503

PM7_Electronigativity_ev 4.503

PM7_Back_Donation_Energy_ev -1.06825

PM7_Electrophilicity_ev 2.37269003042359

OPENEYE_Name (1~{R})-4-(4-fluorophenyl)-1-methyl-3,6-dihydro-2~{H}-pyridine

SMILES c1cc(ccc1C2=CCN(CC2)C)F

Canonical_SMILES CN1CCC(=CC1)c1ccc(cc1)F

InChI 1/C12H14FN/c1-14-8-6-11(7-9-14)10-2-4-12(13)5-3-10/h2-6H,7-9H2,1H3

InChI_3D 1S/C12H14FN/c1-14-8-6-11(7-9-14)10-2-4-12(13)5-3-10/h2-6H,7-9H2,1H3

AuxInfo 1/0/N:12,1,2,3,4,7,10,9,11,5,8,6,14,13/E:(2,3)(4,5)/rA:28cCCCCCCCCCCCCNFHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5d7;s7;s8;s10;;s9s11s12;s6;s1;s2;s3;s4;s7;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:.8675,-1.4975,0;-.8675,-1.4975,0;.8675,-2.5027,0;-.8675,-2.5027,0;0,-1,0;0,-3.0104,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,3.0104,0;0,2.0104,0;0,-4.0104,0;1.3001,-1.2469,0;-1.3001,-1.2469,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;-1.3001,.2469,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;

Duplicates CHEMBL100179_p0;CHEMBL539867_m2_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100179_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100179_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100179_p0.sdf

Formula	C₁₂H₁₄FN
MW	191.25
InChIKey	FYGWJEDFEJZMIC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.45
logP	2.4825
PSA	3.24
MR	60.416
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.99241
PM7_Total_Energy_ev	-2314.12454
PM7_Electronic_Energy_ev	-13108.84266
PM7_Dipole_Debye	3.01775
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.776
PM7_LUMO_Energy_ev	-0.23
PM7_COSMO_Area_square_ang	228.74
PM7_COSMO_Volue_cubic_ang	241.3
PM7_Electron_Affinity_ev	0.23
PM7_Ionization_Energy_ev	8.776
PM7_Energy_Gap_ev	8.546
PM7_Global_Hardness_ev	4.273
PM7_Global_Softness_ev	0.23402761525860052
PM7_Chemical_Potential_ev	-4.503
PM7_Electronigativity_ev	4.503
PM7_Back_Donation_Energy_ev	-1.06825
PM7_Electrophilicity_ev	2.37269003042359
OPENEYE_Name	(1~{R})-4-(4-fluorophenyl)-1-methyl-3,6-dihydro-2~{H}-pyridine
SMILES	c1cc(ccc1C2=CCN(CC2)C)F
Canonical_SMILES	CN1CCC(=CC1)c1ccc(cc1)F
InChI	1/C12H14FN/c1-14-8-6-11(7-9-14)10-2-4-12(13)5-3-10/h2-6H,7-9H2,1H3
InChI_3D	1S/C12H14FN/c1-14-8-6-11(7-9-14)10-2-4-12(13)5-3-10/h2-6H,7-9H2,1H3
AuxInfo	1/0/N:12,1,2,3,4,7,10,9,11,5,8,6,14,13/E:(2,3)(4,5)/rA:28cCCCCCCCCCCCCNFHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5d7;s7;s8;s10;;s9s11s12;s6;s1;s2;s3;s4;s7;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:.8675,-1.4975,0;-.8675,-1.4975,0;.8675,-2.5027,0;-.8675,-2.5027,0;0,-1,0;0,-3.0104,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,3.0104,0;0,2.0104,0;0,-4.0104,0;1.3001,-1.2469,0;-1.3001,-1.2469,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;-1.3001,.2469,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;
Duplicates	CHEMBL100179_p0;CHEMBL539867_m2_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100179_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100179_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100179_p0.sdf