CompChem-Database: details for selected entry

CHEMBL100179_p0 (196)

FormulaC12H14FN
MW191.25
InChIKeyFYGWJEDFEJZMIC-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms28
Number_Heavy_Atoms14
Number_Rings2
Number_Bonds29
Rotat_Bonds1
Unbranched_Chain1
Chiral_Centers0
ONatoms1
HB_Donor0
HB_Acceptor0
OpenEye_HB_Donors0
OpenEye_HB_Acceptors1
Lipinski_HB_Donors0
Lipinski_HB_Acceptors1
Lipinski_Violations0
XLogP30
XLogP2.45
logP2.4825
PSA3.24
MR60.416
ABS0.55
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-8.99241
PM7_Total_Energy_ev-2314.12454
PM7_Electronic_Energy_ev-13108.84266
PM7_Dipole_Debye3.01775
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.776
PM7_LUMO_Energy_ev-0.23
PM7_COSMO_Area_square_ang228.74
PM7_COSMO_Volue_cubic_ang241.3
PM7_Electron_Affinity_ev0.23
PM7_Ionization_Energy_ev8.776
PM7_Energy_Gap_ev8.546
PM7_Global_Hardness_ev4.273
PM7_Global_Softness_ev0.23402761525860052
PM7_Chemical_Potential_ev-4.503
PM7_Electronigativity_ev4.503
PM7_Back_Donation_Energy_ev-1.06825
PM7_Electrophilicity_ev2.37269003042359
OPENEYE_Name(1~{R})-4-(4-fluorophenyl)-1-methyl-3,6-dihydro-2~{H}-pyridine
SMILESc1cc(ccc1C2=CCN(CC2)C)F
Canonical_SMILESCN1CCC(=CC1)c1ccc(cc1)F
InChI1/C12H14FN/c1-14-8-6-11(7-9-14)10-2-4-12(13)5-3-10/h2-6H,7-9H2,1H3
InChI_3D1S/C12H14FN/c1-14-8-6-11(7-9-14)10-2-4-12(13)5-3-10/h2-6H,7-9H2,1H3
AuxInfo1/0/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;
DuplicatesCHEMBL100179_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