| CHEMBL107659_m2_p0_t1 (8182) |
| Formula | C18H19N4O |
| MW | 307.37 |
| InChIKey | JHMMKZPBWFIZNP-XVSYWJIUNA-O |
| Entry_Date | 2023-09-01 |
| Net_Charge | 1 |
| Number_Atoms | 42 |
| Number_Heavy_Atoms | 23 |
| Number_Rings | 5 |
| Number_Bonds | 46 |
| Rotat_Bonds | 1 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 2 |
| ONatoms | 5 |
| HB_Donor | 2 |
| HB_Acceptor | 2 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 5 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 1.96 |
| logP | 2.1861 |
| PSA | 53.43 |
| MR | 99.7854 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 194.99984 |
| PM7_Total_Energy_ev | -3500.02071 |
| PM7_Electronic_Energy_ev | -27544.03567 |
| PM7_Dipole_Debye | 21.0726 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -10.963 |
| PM7_LUMO_Energy_ev | -4.065 |
| PM7_COSMO_Area_square_ang | 316.23 |
| PM7_COSMO_Volue_cubic_ang | 363.68 |
| PM7_Electron_Affinity_ev | 4.065 |
| PM7_Ionization_Energy_ev | 10.963 |
| PM7_Energy_Gap_ev | 6.898 |
| PM7_Global_Hardness_ev | 3.449 |
| PM7_Global_Softness_ev | 0.2899391127863149 |
| PM7_Chemical_Potential_ev | -7.514 |
| PM7_Electronigativity_ev | 7.514 |
| PM7_Back_Donation_Energy_ev | -0.86225 |
| PM7_Electrophilicity_ev | 8.185009567990722 |
| OPENEYE_Name | 2-[(1~{R},2~{R},4~{R},5~{S})-5-methyl-2-aza-5-azoniabicyclo[2.2.1]heptan-2-yl]-5~{H}-benzo[c][1,5]naphthyridin-6-one |
| SMILES | c1ccc2c(c1)c3c(ccc(n3)N4CC5CC4C[NH+]5C)[nH]c2=O |
| Canonical_SMILES | C[N@H+]1C[C@H]2C[C@@H]1CN2c1ccc2c(n1)c1ccccc1c(=O)[nH]2 |
| InChI | 1/C18H18N4O/c1-21-9-12-8-11(21)10-22(12)16-7-6-15-17(20-16)13-4-2-3-5-14(13)18(23)19-15/h2-7,11-12H,8-10H2,1H3,(H,19,23)/p+1/fC18H19N4O/h19,21H/q+1 |
| InChI_3D | 1S/C18H18N4O/c1-21-9-12-8-11(21)10-22(12)16-7-6-15-17(20-16)13-4-2-3-5-14(13)18(23)19-15/h2-7,11-12H,8-10H2,1H3,(H,19,23)/p+1/t11-,12-/m1/s1 |
| AuxInfo | 1/1/N:18,1,2,3,4,5,6,13,15,14,17,16,7,8,9,11,10,12,20,19,22,21,23/F:m/rA:42cCCCCCCCCCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;s5;s7d9;s6;s8;;;;s13s15;s13s14;;s10d11;s9s12;s11s14s16;s15s17s18;d12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s20;s22;/rC:-.5086,-.8754,0;;-1.5202,-.8698,0;-.5031,.8809,0;-4.5316,.8935,0;-5.0414,.0275,0;-2.0212,.0035,0;-1.5126,.8788,0;-3.5316,.888,0;-3.0336,.0142,0;-4.5433,-.8462,0;-2.0126,1.7601,0;-5.5517,-2.1519,0;-6.0669,-1.7,0;-5.0643,-3.4661,0;-4.5527,-2.5771,0;-6.5888,-2.5741,0;-5.7901,-5.1826,0;-3.5356,-.8539,0;-3.0211,1.761,0;-5.049,-1.7089,0;-6.0823,-3.4572,0;-1.509,2.624,0;-.2604,-1.3094,0;.5,-.0019,0;-1.772,-1.3018,0;-.2525,1.3136,0;-4.7786,1.3282,0;-5.5414,.031,0;-5.8531,-1.753,0;-5.2439,-1.7578,0;-6.5346,-1.5231,0;-5.9748,-1.2086,0;-4.5948,-3.638,0;-5.1538,-3.958,0;-4.0527,-2.5778,0;-7.0888,-2.5697,0;-5.2971,-5.0991,0;-5.7066,-5.6756,0;-6.2831,-5.2661,0;-3.2697,2.1948,0;-6.553,-3.6259,0; |
| Duplicates | CHEMBL107659_m2_p0_t1;CHEMBL107659_m2_p7_t1;CHEMBL1179971_p0_t1;CHEMBL1179971_p7_t1 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107659_m2_p0_t1.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107659_m2_p0_t1.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107659_m2_p0_t1.sdf |