| CHEMBL105918 (6175) |
| Formula | C22H25NO5 |
| MW | 383.44 |
| InChIKey | WWYFKRSBSWBEGV-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 | -146.44123 |
| PM7_Total_Energy_ev | -4701.45337 |
| PM7_Electronic_Energy_ev | -37426.71158 |
| PM7_Dipole_Debye | 4.62071 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.977 |
| PM7_LUMO_Energy_ev | -2.005 |
| PM7_COSMO_Area_square_ang | 412.71 |
| PM7_COSMO_Volue_cubic_ang | 471.08 |
| PM7_Electron_Affinity_ev | 2.005 |
| PM7_Ionization_Energy_ev | 9.977 |
| PM7_Energy_Gap_ev | 7.972 |
| PM7_Global_Hardness_ev | 3.986 |
| PM7_Global_Softness_ev | 0.2508780732563974 |
| PM7_Chemical_Potential_ev | -5.991 |
| PM7_Electronigativity_ev | 5.991 |
| PM7_Back_Donation_Energy_ev | -0.9965 |
| PM7_Electrophilicity_ev | 4.502268063221274 |
| OPENEYE_Name | (2~{E})-2-[(4-methoxy-2,5-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)C)OC)C)C(=O)O |
| Canonical_SMILES | COC1=C(C)C(=O)C(=C(C1=O)C)/C=C(/C(=O)O)CCCCCc1cccnc1 |
| InChI | 1/C22H25NO5/c1-14-18(19(24)15(2)21(28-3)20(14)25)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(19(24)15(2)21(28-3)20(14)25)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:15,16,17,22,20,21,1,18,2,19,3,12,4,7,8,5,13,6,10,11,9,14,23,24,25,26,27,28/E:(26,27)/F:15,16,17,22,20,21,1,18,2,19,3,12,4,7,8,5,13,6,10,11,9,14,23,24,25,27,26,28/rA:53nCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;d6;;d8;s6s8;s7s9;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;4.541,-4.3828,0;4.5381,-5.388,0;2.806,-4.3778,0;2.8031,-5.383,0;3.675,-3.8828,0;3.6691,-5.8932,0;6.0578,-3.51,0;6.0593,-2.51,0;6.926,-2.0113,0;5.4042,-5.888,0;1.9422,-3.874,0;1.9283,-6.8779,0;1.7328,-.0038,0;5.194,-2.0088,0;2.5981,-.505,0;4.3287,-1.5075,0;3.4634,-1.0063,0;0,2.0104,0;3.6779,-2.8828,0;3.6662,-6.8932,0;6.9275,-1.0113,0;7.7913,-2.5125,0;1.9342,-5.8779,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.4905,-3.7607,0;5.6541,-5.455,0;5.1542,-6.321,0;5.8372,-6.138,0;1.6903,-4.306,0;2.1941,-3.4421,0;1.5103,-3.6222,0;2.4283,-6.8808,0;1.4283,-6.875,0;1.9254,-7.3779,0;1.4822,-.4364,0;1.9834,.4289,0;5.4446,-1.5761,0;4.9434,-2.4414,0;2.3475,-.9377,0;2.8487,-.0724,0;4.5793,-1.0749,0;4.0781,-1.9402,0;3.2128,-1.4389,0;3.714,-.5736,0;8.2247,-2.2632,0; |
| Duplicates | CHEMBL105918 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105918.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105918.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105918.sdf |