CHEMBL100398 (419) |
Formula | C17H17ClN4O |
MW | 328.8 |
InChIKey | GFRPMXDABJQFSQ-UHFFFAOYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 40 |
Number_Heavy_Atoms | 23 |
Number_Rings | 3 |
Number_Bonds | 42 |
Rotat_Bonds | 5 |
Unbranched_Chain | 1 |
Chiral_Centers | 0 |
ONatoms | 5 |
HB_Donor | 0 |
HB_Acceptor | 3 |
OpenEye_HB_Donors | 0 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 0 |
Lipinski_HB_Acceptors | 5 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 2.89 |
logP | 2.7637 |
PSA | 51.02 |
MR | 90.77 |
ABS | 0.55 |
Solubility | moderately |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 37.4042 |
PM7_Total_Energy_ev | -3623.46312 |
PM7_Electronic_Energy_ev | -28386.56076 |
PM7_Dipole_Debye | 5.24454 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.28 |
PM7_LUMO_Energy_ev | -0.528 |
PM7_COSMO_Area_square_ang | 315.97 |
PM7_COSMO_Volue_cubic_ang | 390.93 |
PM7_Electron_Affinity_ev | 0.528 |
PM7_Ionization_Energy_ev | 9.28 |
PM7_Energy_Gap_ev | 8.752 |
PM7_Global_Hardness_ev | 4.376 |
PM7_Global_Softness_ev | 0.22851919561243145 |
PM7_Chemical_Potential_ev | -4.904 |
PM7_Electronigativity_ev | 4.904 |
PM7_Back_Donation_Energy_ev | -1.094 |
PM7_Electrophilicity_ev | 2.747853747714808 |
OPENEYE_Name | 2-[2-[(4-chlorophenyl)methyl]imidazo[4,5-b]pyridin-3-yl]-~{N},~{N}-dimethyl-acetamide |
SMILES | c1cc2c(nc1)n(c(n2)Cc3ccc(cc3)Cl)CC(=O)N(C)C |
Canonical_SMILES | Clc1ccc(cc1)Cc1nc2c(n1CC(=O)N(C)C)nccc2 |
InChI | 1/C17H17ClN4O/c1-21(2)16(23)11-22-15(10-12-5-7-13(18)8-6-12)20-14-4-3-9-19-17(14)22/h3-9H,10-11H2,1-2H3 |
InChI_3D | 1S/C17H17ClN4O/c1-21(2)16(23)11-22-15(10-12-5-7-13(18)8-6-12)20-14-4-3-9-19-17(14)22/h3-9H,10-11H2,1-2H3 |
AuxInfo | 1/0/N:14,15,1,4,2,3,5,6,7,16,17,8,10,9,12,13,11,23,18,19,21,20,22/E:(1,2)(5,6)(7,8)/rA:40nCCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;s2d3;s4;s5d6;d9;;;;;s8s12;s13;d7s11;s9d12;s11s12s17;s13s14s15;d13;s10;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;/rC:;5.7832,.364,0;5.7834,-1.371,0;.868,.5079,0;6.7884,.3641,0;6.7886,-1.3709,0;0,-1.0058,0;5.2858,-.5035,0;1.736,0,0;7.2962,-.5034,0;1.736,-1.0071,0;3.2858,-.5036,0;3.3117,-3.2205,0;1.6644,-3.7557,0;2.9515,-4.9147,0;4.2858,-.5035,0;3.0028,-2.2695,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;2.6426,-3.9637,0;4.2899,-3.4285,0;8.2962,-.5033,0;-.4337,.2487,0;5.5326,.7967,0;5.5327,-1.8036,0;.868,1.0079,0;7.0371,.7979,0;7.0373,-1.8046,0;-.4327,-1.2564,0;1.7684,-3.2666,0;1.5605,-4.2448,0;1.1754,-3.6517,0;2.476,-5.0692,0;3.4271,-4.7602,0;3.106,-5.3903,0;4.2858,-1.0035,0;4.2858,-.0035,0;2.5272,-2.424,0;3.4783,-2.115,0; |
Duplicates | CHEMBL100398 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100398.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100398.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100398.sdf |