| CHEMBL106303 (6629) |
| Formula | C21H23NO5 |
| MW | 369.42 |
| InChIKey | JWDZOYQBAAAPRE-LNNLXFCONA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 50 |
| Number_Heavy_Atoms | 27 |
| Number_Rings | 2 |
| Number_Bonds | 51 |
| Rotat_Bonds | 9 |
| Unbranched_Chain | 4 |
| Chiral_Centers | 0 |
| ONatoms | 6 |
| HB_Donor | 1 |
| HB_Acceptor | 5 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 4 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 6 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 1.6 |
| logP | 3.1941 |
| PSA | 93.56 |
| MR | 101.029 |
| ABS | 0.55 |
| Solubility | poorly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -141.73058 |
| PM7_Total_Energy_ev | -4551.49853 |
| PM7_Electronic_Energy_ev | -35775.54888 |
| PM7_Dipole_Debye | 2.51819 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.977 |
| PM7_LUMO_Energy_ev | -1.993 |
| PM7_COSMO_Area_square_ang | 396.97 |
| PM7_COSMO_Volue_cubic_ang | 453.74 |
| PM7_Electron_Affinity_ev | 1.993 |
| PM7_Ionization_Energy_ev | 9.977 |
| PM7_Energy_Gap_ev | 7.984 |
| PM7_Global_Hardness_ev | 3.992 |
| PM7_Global_Softness_ev | 0.250501002004008 |
| PM7_Chemical_Potential_ev | -5.985 |
| PM7_Electronigativity_ev | 5.985 |
| PM7_Back_Donation_Energy_ev | -0.998 |
| PM7_Electrophilicity_ev | 4.486501127254509 |
| OPENEYE_Name | (2~{E})-2-[(4-methoxy-2,5-dimethyl-3,6-dioxo-cyclohexa-1,4-dien-1-yl)methylene]-6-(3-pyridyl)hexanoic acid |
| SMILES | c1cc(cnc1)CCCCC(=CC2=C(C(=O)C(=C(C2=O)C)OC)C)C(=O)O |
| Canonical_SMILES | COC1=C(C)C(=O)C(=C(C1=O)C)/C=C(/C(=O)O)CCCCc1cccnc1 |
| InChI | 1/C21H23NO5/c1-13-17(18(23)14(2)20(27-3)19(13)24)11-16(21(25)26)9-5-4-7-15-8-6-10-22-12-15/h6,8,10-12H,4-5,7,9H2,1-3H3,(H,25,26)/f/h25H |
| InChI_3D | 1S/C21H23NO5/c1-13-17(18(23)14(2)20(27-3)19(13)24)11-16(21(25)26)9-5-4-7-15-8-6-10-22-12-15/h6,8,10-12H,4-5,7,9H2,1-3H3,(H,25,26)/b16-11+ |
| AuxInfo | 1/1/N:15,16,17,20,21,1,18,2,19,3,12,4,7,8,5,13,6,10,11,9,14,22,23,24,25,26,27/E:(25,26)/F:15,16,17,20,21,1,18,2,19,3,12,4,7,8,5,13,6,10,11,9,14,22,23,24,26,25,27/rA:50nCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;d6;;d8;s6s8;s7s9;s6;w12;s13;s7;s8;;s5;s13;s18;s19s20;d3s4;d10;d11;d14;s14;s9s17;s1;s2;s3;s4;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s26;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;6.7123,-.136,0;7.5828,.3666,0;5.8448,1.3666,0;6.7153,1.8692,0;5.8477,.3665,0;7.5887,1.3718,0;6.7097,-1.886,0;5.843,-2.3847,0;5.8415,-3.3847,0;8.4473,-.1359,0;4.978,1.8653,0;7.5769,3.3717,0;2.3818,-.3797,0;4.9777,-1.8835,0;3.2471,-.881,0;4.1124,-1.3822,0;0,2.0104,0;4.9816,-.1335,0;8.4547,1.8718,0;4.9748,-3.8835,0;6.7068,-3.886,0;6.7123,2.8692,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.1424,-2.1366,0;8.1961,-.5682,0;8.6986,.2963,0;8.8796,-.3872,0;5.2274,2.2987,0;4.7286,1.4319,0;4.5446,2.1147,0;7.8282,2.9395,0;7.3256,3.804,0;8.0092,3.623,0;2.1311,-.8123,0;2.6324,.053,0;4.727,-2.3161,0;5.2283,-1.4508,0;3.4977,-.4483,0;2.9964,-1.3136,0;3.8617,-1.8149,0;4.363,-.9496,0;6.7061,-4.386,0; |
| Duplicates | CHEMBL106303 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106303.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106303.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106303.sdf |