CompChem-Database: details for selected entry

CHEMBL100286_p7 (308)

FormulaC11H13FN
MW178.23
InChIKeyMVXXCFMHLWEWHY-RBHHSWAONA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms26
Number_Heavy_Atoms13
Number_Rings2
Number_Bonds27
Rotat_Bonds1
Unbranched_Chain1
Chiral_Centers0
ONatoms1
HB_Donor1
HB_Acceptor0
OpenEye_HB_Donors2
OpenEye_HB_Acceptors0
Lipinski_HB_Donors1
Lipinski_HB_Acceptors1
Lipinski_Violations0
XLogP30
XLogP2.07
logP2.7454
PSA16.61
MR56.4774
ABS0.55
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol138.7613
PM7_Total_Energy_ev-2171.30655
PM7_Electronic_Energy_ev-11878.43296
PM7_Dipole_Debye16.72956
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-12.592
PM7_LUMO_Energy_ev-3.992
PM7_COSMO_Area_square_ang213.06
PM7_COSMO_Volue_cubic_ang222.3
PM7_Electron_Affinity_ev3.992
PM7_Ionization_Energy_ev12.592
PM7_Energy_Gap_ev8.6
PM7_Global_Hardness_ev4.3
PM7_Global_Softness_ev0.23255813953488372
PM7_Chemical_Potential_ev-8.292
PM7_Electronigativity_ev8.292
PM7_Back_Donation_Energy_ev-1.075
PM7_Electrophilicity_ev7.9950306976744185
OPENEYE_Name4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-ium
SMILESc1cc(ccc1C2=CC[NH2+]CC2)F
Canonical_SMILESFc1ccc(cc1)C1=CC[NH2+]CC1
InChI1/C11H12FN/c12-11-3-1-9(2-4-11)10-5-7-13-8-6-10/h1-5,13H,6-8H2/p+1/fC11H13FN/h13H/q+1
InChI_3D1S/C11H12FN/c12-11-3-1-9(2-4-11)10-5-7-13-8-6-10/h1-5,13H,6-8H2/p+1
AuxInfo1/1/N:1,2,3,4,7,10,9,11,5,8,6,13,12/E:(1,2)(3,4)/F:m/E:m/rA:26nCCCCCCCCCCCN+FHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5d7;s7;s8;s10;s9s11;s6;s1;s2;s3;s4;s7;s9;s9;s10;s10;s11;s11;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;0,2.0104,0;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;-.3221,2.3928,0;.3221,2.3928,0;
DuplicatesCHEMBL100286_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100286_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100286_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100286_p7.sdf