CompChem-Database: details for selected entry

CHEMBL100338 (360)

FormulaC16H20N2
MW240.35
InChIKeyNGXQJERCPOHZOE-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms38
Number_Heavy_Atoms18
Number_Rings2
Number_Bonds39
Rotat_Bonds3
Unbranched_Chain1
Chiral_Centers0
ONatoms2
HB_Donor0
HB_Acceptor2
OpenEye_HB_Donors0
OpenEye_HB_Acceptors2
Lipinski_HB_Donors0
Lipinski_HB_Acceptors2
Lipinski_Violations0
XLogP30
XLogP4.36
logP4.3904
PSA25.78
MR76.628
ABS0.55
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol27.4349
PM7_Total_Energy_ev-2607.87039
PM7_Electronic_Energy_ev-18483.82865
PM7_Dipole_Debye0.0025
PM7_Point_GroupC2h
PM7_HOMO_Energy_ev-9.407
PM7_LUMO_Energy_ev-0.689
PM7_COSMO_Area_square_ang296.83
PM7_COSMO_Volue_cubic_ang320.63
PM7_Electron_Affinity_ev0.689
PM7_Ionization_Energy_ev9.407
PM7_Energy_Gap_ev8.718
PM7_Global_Hardness_ev4.359
PM7_Global_Softness_ev0.22941041523285158
PM7_Chemical_Potential_ev-5.048
PM7_Electronigativity_ev5.048
PM7_Back_Donation_Energy_ev-1.08975
PM7_Electrophilicity_ev2.9229529708648774
OPENEYE_Name4-isopropyl-2-(4-isopropyl-2-pyridyl)pyridine
SMILESc1cnc(cc1C(C)C)c2cc(ccn2)C(C)C
Canonical_SMILESCC(c1ccnc(c1)c1nccc(c1)C(C)C)C
InChI1/C16H20N2/c1-11(2)13-5-7-17-15(9-13)16-10-14(12(3)4)6-8-18-16/h5-12H,1-4H3
InChI_3D1S/C16H20N2/c1-11(2)13-5-7-17-15(9-13)16-10-14(12(3)4)6-8-18-16/h5-12H,1-4H3
AuxInfo1/0/N:11,12,13,14,1,2,5,6,3,4,15,16,7,8,9,10,17,18/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:38nCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;s1d3;s2d4;s3;s4s9;;;;;s7s11s12;s8s13s14;s5d9;s6d10;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;/rC:-.8675,.4975,0;3.4789,2.9898,0;.8675,.4975,0;2.6025,1.4924,0;-.8675,1.5027,0;2.6113,3.4976,0;;3.4701,1.9898,0;.8675,1.5027,0;1.735,2.0001,0;1,-1,0;-1,-1,0;5.4855,1.969,0;4.4753,.2428,0;0,-1,0;4.9804,1.1059,0;0,2.0104,0;1.735,3.0053,0;-1.3001,.2469,0;3.9137,3.2366,0;1.3001,.2469,0;2.6003,.9924,0;-1.3012,1.7514,0;2.6158,3.9975,0;1,-.5,0;1,-1.5,0;1.5,-1,0;-1,-1.5,0;-1.5,-1,0;-1,-.5,0;5.054,2.2215,0;5.9171,1.7164,0;5.7381,2.4005,0;4.9069,-.0097,0;4.0438,.4954,0;4.2228,-.1887,0;0,-1.5,0;5.412,.8534,0;
DuplicatesCHEMBL100338
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100338.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100338.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100338.sdf