CompChem-Database: details for selected entry

CHEMBL100466 (487)

FormulaC16H11FN2
MW250.28
InChIKeyFEVAGFMOLLGGFQ-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms30
Number_Heavy_Atoms19
Number_Rings3
Number_Bonds32
Rotat_Bonds2
Unbranched_Chain1
Chiral_Centers0
ONatoms2
HB_Donor0
HB_Acceptor2
OpenEye_HB_Donors0
OpenEye_HB_Acceptors2
Lipinski_HB_Donors0
Lipinski_HB_Acceptors2
Lipinski_Violations0
XLogP30
XLogP3.53
logP3.9497
PSA25.78
MR72.862
ABS0.55
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol44.23759
PM7_Total_Energy_ev-2950.74424
PM7_Electronic_Energy_ev-17773.25708
PM7_Dipole_Debye1.60208
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.423
PM7_LUMO_Energy_ev-1.117
PM7_COSMO_Area_square_ang276.97
PM7_COSMO_Volue_cubic_ang293.7
PM7_Electron_Affinity_ev1.117
PM7_Ionization_Energy_ev9.423
PM7_Energy_Gap_ev8.306
PM7_Global_Hardness_ev4.153
PM7_Global_Softness_ev0.24078979051288224
PM7_Chemical_Potential_ev-5.27
PM7_Electronigativity_ev5.27
PM7_Back_Donation_Energy_ev-1.03825
PM7_Electrophilicity_ev3.343715386467614
OPENEYE_Name5-(4-fluorophenyl)-2-(2-pyridyl)pyridine
SMILESc1ccnc(c1)c2ccc(cn2)c3ccc(cc3)F
Canonical_SMILESFc1ccc(cc1)c1ccc(nc1)c1ccccn1
InChI1/C16H11FN2/c17-14-7-4-12(5-8-14)13-6-9-16(19-11-13)15-3-1-2-10-18-15/h1-11H
InChI_3D1S/C16H11FN2/c17-14-7-4-12(5-8-14)13-6-9-16(19-11-13)15-3-1-2-10-18-15/h1-11H
AuxInfo1/0/N:1,2,8,3,4,5,6,7,9,10,11,12,13,14,15,16,19,17,18/E:(4,5)(7,8)/rA:30nCCCCCCCCCCCCCCCCNNFHHHHHHHHHHH/rB:d1;;;;d3;s4;s1;d5;s2;;s3d4;s5d11s12;s6d7;d8;s9s15;d10s15;s11d16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;/rC:;-.8675,.4975,0;4.353,4.4835,0;5.2095,2.9746,0;3.4701,1.9898,0;5.2272,4.9797,0;6.0837,3.4708,0;.8675,.4975,0;2.6025,1.4924,0;-.8675,1.5027,0;2.6113,3.4976,0;4.3486,3.4834,0;3.4789,2.9898,0;6.097,4.4758,0;.8675,1.5027,0;1.735,2.0001,0;0,2.0104,0;1.735,3.0053,0;6.9667,4.9694,0;0,-.5,0;-1.3001,.2469,0;3.9215,4.736,0;5.2051,2.4746,0;3.9016,1.7373,0;5.2294,5.4796,0;6.5141,3.2163,0;1.3001,.2469,0;2.6003,.9924,0;-1.3012,1.7514,0;2.6158,3.9975,0;
DuplicatesCHEMBL100466
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100466.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100466.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100466.sdf