| CHEMBL102021_m2_p0_t0 (2180) |
| Formula | C19H21N6O |
| MW | 349.41 |
| InChIKey | LVVXLQZFYVODQR-ARKZRILENA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 1 |
| Number_Atoms | 47 |
| Number_Heavy_Atoms | 26 |
| Number_Rings | 4 |
| Number_Bonds | 50 |
| Rotat_Bonds | 6 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 0 |
| ONatoms | 7 |
| HB_Donor | 2 |
| HB_Acceptor | 0 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 7 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 3.26 |
| logP | 2.1759 |
| PSA | 67.35 |
| MR | 109.522 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 269.84729 |
| PM7_Total_Energy_ev | -4019.73363 |
| PM7_Electronic_Energy_ev | -30019.09387 |
| PM7_Dipole_Debye | 21.31205 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -10.029 |
| PM7_LUMO_Energy_ev | -4.692 |
| PM7_COSMO_Area_square_ang | 389.36 |
| PM7_COSMO_Volue_cubic_ang | 420.41 |
| PM7_Electron_Affinity_ev | 4.692 |
| PM7_Ionization_Energy_ev | 10.029 |
| PM7_Energy_Gap_ev | 5.337 |
| PM7_Global_Hardness_ev | 2.6685 |
| PM7_Global_Softness_ev | 0.37474236462432076 |
| PM7_Chemical_Potential_ev | -7.3605 |
| PM7_Electronigativity_ev | 7.3605 |
| PM7_Back_Donation_Energy_ev | -0.667125 |
| PM7_Electrophilicity_ev | 10.151201096121417 |
| OPENEYE_Name | ~{N}-[(~{E})-[4-[(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)methoxy]phenyl]methyleneamino]-4,5-dihydro-1~{H}-imidazol-2-amine |
| SMILES | c1cc(ccc1C=NNC2=NCCN2)OCc3cn4c([n+]3C)cccc4 |
| Canonical_SMILES | Cn1c(COc2ccc(cc2)/C=N/NC2=NCCN2)cn2c1cccc2 |
| InChI | 1/C19H21N6O/c1-24-16(13-25-11-3-2-4-18(24)25)14-26-17-7-5-15(6-8-17)12-22-23-19-20-9-10-21-19/h2-8,11-13H,9-10,14H2,1H3,(H2,20,21,23)/q+1/f/h20,23H |
| InChI_3D | 1S/C19H21N6O/c1-24-16(13-25-11-3-2-4-18(24)25)14-26-17-7-5-15(6-8-17)12-22-23-19-20-9-10-21-19/h2-8,11-13H,9-10,14H2,1H3,(H2,20,21,23)/b22-12+ |
| AuxInfo | 1/1/N:18,11,12,10,1,2,3,4,16,17,13,15,5,19,6,8,7,9,14,20,24,21,25,23,22,26/E:(5,6)(7,8)(9,10)(20,21)/F:18,11,12,10,1,2,3,4,17,16,13,15,5,19,6,8,7,9,14,24,20,21,25,23,22,26/E:(5,6)(7,8)/CRV:24+1/rA:47nCCCCCCCCCCCCCCCCCCCNNNN+NNOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;;s9;d10;s11;d12;;s6;;s16;;s8;d14s16;w15;s5s9s13;s8d9s18;s14s17;s14s21;s7s19;s1;s2;s3;s4;s5;s10;s11;s12;s13;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s24;s25;/rC:5.7911,-3.1134,0;7.2936,-2.2459,0;5.2885,-2.2429,0;6.791,-1.3754,0;2.6938,-1.3184,0;6.7912,-3.1105,0;5.7858,-1.3695,0;3.2858,-.5036,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;9.7912,-4.8424,0;7.2912,-3.9765,0;11.3335,-4.3407,0;11.3323,-5.3407,0;3.0029,1.262,0;4.2858,-.5035,0;10.3807,-4.0325,0;8.2912,-3.9764,0;1.736,-1.0071,0;2.6938,.311,0;10.3825,-5.6544,0;8.7912,-4.8424,0;5.2858,-.5035,0;5.5418,-3.5468,0;7.7936,-2.2466,0;4.7885,-2.2444,0;7.0422,-.9431,0;2.8483,-1.7939,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;.8677,-2.0037,0;7.0412,-4.4095,0;11.4373,-3.8516,0;11.8308,-4.3931,0;11.8295,-5.2881,0;11.4376,-5.8295,0;2.5273,1.4166,0;3.4784,1.1075,0;3.1574,1.7376,0;4.2858,-.0035,0;4.2858,-1.0035,0;10.2294,-6.1304,0;8.5413,-5.2754,0; |
| Duplicates | CHEMBL102021_m2_p0_t0;CHEMBL1626749_p0_t0 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102021_m2_p0_t0.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102021_m2_p0_t0.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102021_m2_p0_t0.sdf |