CompChem-Database: details for selected entry

CHEMBL100286_p0 (307)

FormulaC11H12FN
MW177.22
InChIKeyMVXXCFMHLWEWHY-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms25
Number_Heavy_Atoms13
Number_Rings2
Number_Bonds26
Rotat_Bonds1
Unbranched_Chain1
Chiral_Centers0
ONatoms1
HB_Donor1
HB_Acceptor0
OpenEye_HB_Donors1
OpenEye_HB_Acceptors1
Lipinski_HB_Donors1
Lipinski_HB_Acceptors1
Lipinski_Violations0
XLogP30
XLogP2.07
logP2.5312
PSA12.03
MR55.5147
ABS0.55
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-6.43962
PM7_Total_Energy_ev-2164.28052
PM7_Electronic_Energy_ev-11594.11832
PM7_Dipole_Debye2.83938
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.025
PM7_LUMO_Energy_ev-0.269
PM7_COSMO_Area_square_ang210.46
PM7_COSMO_Volue_cubic_ang218.49
PM7_Electron_Affinity_ev0.269
PM7_Ionization_Energy_ev9.025
PM7_Energy_Gap_ev8.756
PM7_Global_Hardness_ev4.378
PM7_Global_Softness_ev0.2284148012791229
PM7_Chemical_Potential_ev-4.647
PM7_Electronigativity_ev4.647
PM7_Back_Donation_Energy_ev-1.0945
PM7_Electrophilicity_ev2.4662641617176795
OPENEYE_Name4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine
SMILESc1cc(ccc1C2=CCNCC2)F
Canonical_SMILESFc1ccc(cc1)C1=CCNCC1
InChI1/C11H12FN/c12-11-3-1-9(2-4-11)10-5-7-13-8-6-10/h1-5,13H,6-8H2
InChI_3D1S/C11H12FN/c12-11-3-1-9(2-4-11)10-5-7-13-8-6-10/h1-5,13H,6-8H2
AuxInfo1/0/N:1,2,3,4,7,10,9,11,5,8,6,13,12/E:(1,2)(3,4)/rA:25nCCCCCCCCCCCNFHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5d7;s7;s8;s10;s9s11;s6;s1;s2;s3;s4;s7;s9;s9;s10;s10;s11;s11;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;0,2.5104,0;
DuplicatesCHEMBL100286_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100286_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100286_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100286_p0.sdf