CompChem-Database: details for selected entry

CHEMBL100179_p7 (197)

FormulaC12H15FN
MW192.26
InChIKeyFYGWJEDFEJZMIC-AOJKDIHINA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms29
Number_Heavy_Atoms14
Number_Rings2
Number_Bonds30
Rotat_Bonds1
Unbranched_Chain1
Chiral_Centers0
ONatoms1
HB_Donor1
HB_Acceptor0
OpenEye_HB_Donors1
OpenEye_HB_Acceptors0
Lipinski_HB_Donors1
Lipinski_HB_Acceptors1
Lipinski_Violations0
XLogP30
XLogP2.45
logP2.6967
PSA4.44
MR61.3787
ABS0.55
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol134.14175
PM7_Total_Energy_ev-2321.23957
PM7_Electronic_Energy_ev-13411.88426
PM7_Dipole_Debye15.68915
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-12.501
PM7_LUMO_Energy_ev-4.058
PM7_COSMO_Area_square_ang231.8
PM7_COSMO_Volue_cubic_ang245.98
PM7_Electron_Affinity_ev4.058
PM7_Ionization_Energy_ev12.501
PM7_Energy_Gap_ev8.443
PM7_Global_Hardness_ev4.2215
PM7_Global_Softness_ev0.23688262465948123
PM7_Chemical_Potential_ev-8.2795
PM7_Electronigativity_ev8.2795
PM7_Back_Donation_Energy_ev-1.055375
PM7_Electrophilicity_ev8.119166202771527
OPENEYE_Name(1~{R})-4-(4-fluorophenyl)-1-methyl-1,2,3,6-tetrahydropyridin-1-ium
SMILESc1cc(ccc1C2=CC[NH+](CC2)C)F
Canonical_SMILESC[N@@H+]1CCC(=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/p+1/fC12H15FN/h14H/q+1
InChI_3D1S/C12H14FN/c1-14-8-6-11(7-9-14)10-2-4-12(13)5-3-10/h2-6H,7-9H2,1H3/p+1
AuxInfo1/1/N:12,1,2,3,4,7,10,9,11,5,8,6,14,13/E:(2,3)(4,5)/F:m/E:m/rA:29cCCCCCCCCCCCCN+FHHHHHHHHHHHHHHH/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;s13;/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;-1.1275,3.3488,0;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;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.3221,2.3928,0;
DuplicatesCHEMBL100179_p7;CHEMBL539867_m2_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100179_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100179_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100179_p7.sdf