CompChem-Database: details for selected entry

CHEMBL100326_p7 (347)

FormulaC18H18N3O
MW292.36
InChIKeyPFSHGYYOLVTIGM-XWFLWNRPNA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms40
Number_Heavy_Atoms22
Number_Rings3
Number_Bonds42
Rotat_Bonds2
Unbranched_Chain1
Chiral_Centers0
ONatoms4
HB_Donor1
HB_Acceptor3
OpenEye_HB_Donors1
OpenEye_HB_Acceptors3
Lipinski_HB_Donors1
Lipinski_HB_Acceptors4
Lipinski_Violations0
XLogP30
XLogP1.78
logP2.6102
PSA47.29
MR91.6297
ABS0.55
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol214.94389
PM7_Total_Energy_ev-3299.2972
PM7_Electronic_Energy_ev-24214.46381
PM7_Dipole_Debye6.87529
PM7_Point_GroupCs
PM7_HOMO_Energy_ev-13.213
PM7_LUMO_Energy_ev-4.45
PM7_COSMO_Area_square_ang324.69
PM7_COSMO_Volue_cubic_ang364.04
PM7_Electron_Affinity_ev4.45
PM7_Ionization_Energy_ev13.213
PM7_Energy_Gap_ev8.763
PM7_Global_Hardness_ev4.3815
PM7_Global_Softness_ev0.22823234052265207
PM7_Chemical_Potential_ev-8.8315
PM7_Electronigativity_ev8.8315
PM7_Back_Donation_Energy_ev-1.095375
PM7_Electrophilicity_ev8.900535461599908
OPENEYE_Name(3~{E},5~{E})-1-methyl-3,5-bis(4-pyridylmethylene)piperidin-1-ium-4-one
SMILESc1cnccc1C=C2C(=O)C(=Cc3ccncc3)C[NH+](C2)C
Canonical_SMILESO=C1/C(=C/c2ccncc2)/C[N@H+](C/C/1=Cc1ccncc1)C
InChI1/C18H17N3O/c1-21-12-16(10-14-2-6-19-7-3-14)18(22)17(13-21)11-15-4-8-20-9-5-15/h2-11H,12-13H2,1H3/p+1/fC18H18N3O/h21H/q+1
InChI_3D1S/C18H17N3O/c1-21-12-16(10-14-2-6-19-7-3-14)18(22)17(13-21)11-15-4-8-20-9-5-15/h2-11H,12-13H2,1H3/p+1/b16-10+,17-11+
AuxInfo1/1/N:18,1,2,3,4,5,6,7,8,14,15,16,17,9,10,12,13,11,19,20,21,22/E:(2,3,4,5)(6,7,8,9)(10,11)(12,13)(14,15)(16,17)(19,20)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;;s11;s11;s9w12;s10w13;s12;s13;;s5d6;s7d8;s16s17s18;d11;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s16;s16;s17;s17;s18;s18;s18;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-3.2356,-6.6332,0;-4.1075,-5.1332,0;-.8675,1.5027,0;.8675,1.5027,0;-4.1047,-7.1383,0;-4.9766,-5.6383,0;;-3.2414,-5.6332,0;-.8675,-3.25,0;-.866,-2.25,0;-1.7313,-3.7538,0;0,-1.75,0;-1.7284,-4.7538,0;-1.7373,-1.7487,0;-2.6026,-3.2525,0;-3.2077,-.6026,0;0,2.0104,0;-4.9796,-6.6435,0;-2.61,-2.2474,0;-.0007,-3.7488,0;-1.3001,.2469,0;1.3001,.2469,0;-2.8015,-6.8813,0;-4.1082,-4.6332,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.1018,-7.6383,0;-5.4096,-5.3883,0;.433,-2,0;-1.2947,-5.0025,0;-1.4157,-1.3658,0;-2.0577,-1.3648,0;-3.0955,-3.1683,0;-2.772,-3.7229,0;-2.7377,-.4318,0;-3.6776,-.7734,0;-3.3784,-.1327,0;-3.1021,-2.3359,0;
DuplicatesCHEMBL100326_p7;CHEMBL1353341_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100326_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100326_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100326_p7.sdf