CHEMBL100326_p0 (346) |
Formula | C18H17N3O |
MW | 291.35 |
InChIKey | PFSHGYYOLVTIGM-UHFFFAOYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 39 |
Number_Heavy_Atoms | 22 |
Number_Rings | 3 |
Number_Bonds | 41 |
Rotat_Bonds | 2 |
Unbranched_Chain | 1 |
Chiral_Centers | 0 |
ONatoms | 4 |
HB_Donor | 0 |
HB_Acceptor | 3 |
OpenEye_HB_Donors | 0 |
OpenEye_HB_Acceptors | 4 |
Lipinski_HB_Donors | 0 |
Lipinski_HB_Acceptors | 4 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 1.78 |
logP | 2.396 |
PSA | 46.09 |
MR | 90.667 |
ABS | 0.55 |
Solubility | poorly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 68.34772 |
PM7_Total_Energy_ev | -3292.33948 |
PM7_Electronic_Energy_ev | -23775.24638 |
PM7_Dipole_Debye | 2.35304 |
PM7_Point_Group | Cs |
PM7_HOMO_Energy_ev | -9.285 |
PM7_LUMO_Energy_ev | -0.855 |
PM7_COSMO_Area_square_ang | 323.92 |
PM7_COSMO_Volue_cubic_ang | 359.67 |
PM7_Electron_Affinity_ev | 0.855 |
PM7_Ionization_Energy_ev | 9.285 |
PM7_Energy_Gap_ev | 8.43 |
PM7_Global_Hardness_ev | 4.215 |
PM7_Global_Softness_ev | 0.2372479240806643 |
PM7_Chemical_Potential_ev | -5.07 |
PM7_Electronigativity_ev | 5.07 |
PM7_Back_Donation_Energy_ev | -1.05375 |
PM7_Electrophilicity_ev | 3.049217081850534 |
OPENEYE_Name | (3~{E},5~{E})-1-methyl-3,5-bis(4-pyridylmethylene)piperidin-4-one |
SMILES | c1cnccc1C=C2C(=O)C(=Cc3ccncc3)CN(C2)C |
Canonical_SMILES | CN1C/C(=Cc2ccncc2)/C(=O)/C(=C/c2ccncc2)/C1 |
InChI | 1/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 |
InChI_3D | 1S/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/b16-10+,17-11+ |
AuxInfo | 1/0/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)/rA:39nCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;.8675,.4975,0;-3.8852,-6.2582,0;-4.757,-4.7582,0;-.8675,1.5027,0;.8675,1.5027,0;-4.7542,-6.7633,0;-5.6261,-5.2633,0;;-3.891,-5.2582,0;-1.517,-2.875,0;-1.5155,-1.875,0;-2.3809,-3.3788,0;0,-1,0;-2.378,-4.3788,0;-2.3868,-1.3737,0;-3.2521,-2.8775,0;-4.1263,-1.3736,0;0,2.0104,0;-5.6291,-6.2685,0;-3.2595,-1.8724,0;-.6502,-3.3738,0;-1.3001,.2469,0;1.3001,.2469,0;-3.4511,-6.5063,0;-4.7577,-4.2582,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.7513,-7.2633,0;-6.0591,-5.0133,0;.433,-1.25,0;-1.9442,-4.6275,0;-2.0652,-.9908,0;-2.7072,-.9898,0;-3.745,-2.7933,0;-3.4215,-3.3479,0;-3.8769,-.9402,0;-4.3756,-1.807,0;-4.5596,-1.1242,0; |
Duplicates | CHEMBL100326_p0;CHEMBL1353341_p0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100326_p0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100326_p0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100326_p0.sdf |