| CHEMBL107361 (7856) |
| Formula | C22H25NO5 |
| MW | 383.44 |
| InChIKey | RUYJLTZVAHNUKM-HXTKINSTNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 53 |
| Number_Heavy_Atoms | 28 |
| Number_Rings | 2 |
| Number_Bonds | 54 |
| Rotat_Bonds | 10 |
| Unbranched_Chain | 5 |
| 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 | 2.09 |
| logP | 3.5842 |
| PSA | 93.56 |
| MR | 105.836 |
| ABS | 0.55 |
| Solubility | poorly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -146.40357 |
| PM7_Total_Energy_ev | -4701.45327 |
| PM7_Electronic_Energy_ev | -37460.93695 |
| PM7_Dipole_Debye | 5.06584 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.919 |
| PM7_LUMO_Energy_ev | -1.995 |
| PM7_COSMO_Area_square_ang | 413.11 |
| PM7_COSMO_Volue_cubic_ang | 470.58 |
| PM7_Electron_Affinity_ev | 1.995 |
| PM7_Ionization_Energy_ev | 9.919 |
| PM7_Energy_Gap_ev | 7.924 |
| PM7_Global_Hardness_ev | 3.962 |
| PM7_Global_Softness_ev | 0.2523977788995457 |
| PM7_Chemical_Potential_ev | -5.957 |
| PM7_Electronigativity_ev | 5.957 |
| PM7_Back_Donation_Energy_ev | -0.9905 |
| PM7_Electrophilicity_ev | 4.478274734982332 |
| OPENEYE_Name | (2~{E})-2-[(5-methoxy-2,4-dimethyl-3,6-dioxo-cyclohexa-1,4-dien-1-yl)methylene]-7-(3-pyridyl)heptanoic acid |
| SMILES | c1cc(cnc1)CCCCCC(=CC2=C(C(=O)C(=C(C2=O)OC)C)C)C(=O)O |
| Canonical_SMILES | COC1=C(C)C(=O)C(=C(C1=O)/C=C(/C(=O)O)CCCCCc1cccnc1)C |
| InChI | 1/C22H25NO5/c1-14-18(20(25)21(28-3)15(2)19(14)24)12-17(22(26)27)10-6-4-5-8-16-9-7-11-23-13-16/h7,9,11-13H,4-6,8,10H2,1-3H3,(H,26,27)/f/h26H |
| InChI_3D | 1S/C22H25NO5/c1-14-18(20(25)21(28-3)15(2)19(14)24)12-17(22(26)27)10-6-4-5-8-16-9-7-11-23-13-16/h7,9,11-13H,4-6,8,10H2,1-3H3,(H,26,27)/b17-12+ |
| AuxInfo | 1/1/N:15,16,17,22,20,21,1,18,2,19,3,12,4,7,8,5,13,6,11,10,9,14,23,25,24,26,27,28/E:(26,27)/F:15,16,17,22,20,21,1,18,2,19,3,12,4,7,8,5,13,6,11,10,9,14,23,25,24,27,26,28/rA:53nCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;d6;;d8;s6s9;s7s8;s6;w12;s13;s7;s8;;s5;s13;s18;s19;s20s21;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;s22;s22;s27;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;4.6056,4.6882,0;4.1056,5.5602,0;5.6106,6.4234,0;6.1107,5.5514,0;5.6057,4.6882,0;4.6055,6.4322,0;4.1044,3.8229,0;4.6031,2.9562,0;5.6031,2.9547,0;3.1056,5.5602,0;6.1157,7.2864,0;7.6069,4.6788,0;1.7328,-.0038,0;4.1019,2.0909,0;2.5981,-.505,0;3.6006,1.2256,0;3.0994,.3603,0;0,2.0104,0;6.1032,3.8208,0;4.108,7.2997,0;6.1044,3.82,0;6.1019,2.088,0;7.1107,5.547,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.6044,3.8237,0;3.1056,5.0602,0;3.1055,6.0602,0;2.6056,5.5601,0;5.6841,7.539,0;6.5472,7.0339,0;6.3682,7.718,0;7.1728,4.4307,0;8.041,4.9269,0;7.855,4.2447,0;1.9834,.4289,0;1.4822,-.4364,0;4.5345,1.8403,0;3.6692,2.3415,0;3.0307,-.7556,0;2.3475,-.9377,0;4.0333,.975,0;3.168,1.4762,0;2.6667,.6109,0;3.532,.1097,0;6.6019,2.0873,0; |
| Duplicates | CHEMBL107361 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107361.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107361.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107361.sdf |