| CHEMBL110387 (11229) |
| Formula | C23H27NO5 |
| MW | 397.47 |
| InChIKey | OISHCWXWHBSNJU-LELJVTLKNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 56 |
| Number_Heavy_Atoms | 29 |
| Number_Rings | 2 |
| Number_Bonds | 57 |
| Rotat_Bonds | 11 |
| Unbranched_Chain | 6 |
| 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 | 2.58 |
| logP | 3.9743 |
| PSA | 93.56 |
| MR | 110.643 |
| ABS | 0.55 |
| Solubility | poorly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -153.20534 |
| PM7_Total_Energy_ev | -4851.31218 |
| PM7_Electronic_Energy_ev | -42477.75085 |
| PM7_Dipole_Debye | 5.29768 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.855 |
| PM7_LUMO_Energy_ev | -1.998 |
| PM7_COSMO_Area_square_ang | 397.21 |
| PM7_COSMO_Volue_cubic_ang | 511.28 |
| PM7_Electron_Affinity_ev | 1.998 |
| PM7_Ionization_Energy_ev | 9.855 |
| PM7_Energy_Gap_ev | 7.857 |
| PM7_Global_Hardness_ev | 3.9285 |
| PM7_Global_Softness_ev | 0.2545500827287769 |
| PM7_Chemical_Potential_ev | -5.9265 |
| PM7_Electronigativity_ev | 5.9265 |
| PM7_Back_Donation_Energy_ev | -0.982125 |
| PM7_Electrophilicity_ev | 4.4703324742268045 |
| OPENEYE_Name | (2~{E})-2-[(2-methoxy-4,5-dimethyl-3,6-dioxo-cyclohexa-1,4-dien-1-yl)methylene]-8-(3-pyridyl)octanoic acid |
| SMILES | c1cc(cnc1)CCCCCCC(=CC2=C(C(=O)C(=C(C2=O)C)C)OC)C(=O)O |
| Canonical_SMILES | COC1=C(/C=C(/C(=O)O)CCCCCCc2cccnc2)C(=O)C(=C(C1=O)C)C |
| InChI | 1/C23H27NO5/c1-15-16(2)21(26)22(29-3)19(20(15)25)13-18(23(27)28)11-7-5-4-6-9-17-10-8-12-24-14-17/h8,10,12-14H,4-7,9,11H2,1-3H3,(H,27,28)/f/h27H |
| InChI_3D | 1S/C23H27NO5/c1-15-16(2)21(26)22(29-3)19(20(15)25)13-18(23(27)28)11-7-5-4-6-9-17-10-8-12-24-14-17/h8,10,12-14H,4-7,9,11H2,1-3H3,(H,27,28)/b18-13+ |
| AuxInfo | 1/1/N:15,16,17,22,23,20,21,1,18,2,19,3,12,4,7,8,5,13,6,10,11,9,14,24,25,26,27,28,29/E:(27,28)/F:15,16,17,22,23,20,21,1,18,2,19,3,12,4,7,8,5,13,6,10,11,9,14,24,25,26,28,27,29/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;;d7;d6;s6s7;s8s9;s6;w12;s13;s7;s8;;s5;s13;s18;s19;s20;s21s22;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;s23;s23;s28;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;7.7939,-.7625,0;6.9264,.74,0;7.7969,1.2426,0;8.6644,-.2599,0;6.9293,-.26,0;8.6703,.7452,0;7.7913,-2.5125,0;6.9246,-3.0113,0;6.9231,-4.0113,0;6.0596,1.2388,0;7.794,2.2426,0;10.3965,-.2651,0;1.7328,-.0038,0;6.0593,-2.51,0;2.5981,-.505,0;5.194,-2.0088,0;3.4634,-1.0063,0;4.3287,-1.5075,0;0,2.0104,0;6.0633,-.76,0;9.5364,1.2452,0;6.0564,-4.51,0;7.7884,-4.5125,0;9.529,-.7625,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;8.224,-2.7632,0;6.309,1.6721,0;5.8103,.8054,0;5.6263,1.4881,0;8.294,2.2441,0;7.294,2.2411,0;7.7925,2.7426,0;10.1477,.1687,0;10.6452,-.6988,0;10.8302,-.0163,0;1.4822,-.4364,0;1.9834,.4289,0;5.8087,-2.9427,0;6.3099,-2.0774,0;2.3475,-.9377,0;2.8487,-.0724,0;4.9434,-2.4414,0;5.4446,-1.5761,0;3.2128,-1.4389,0;3.714,-.5736,0;4.0781,-1.9402,0;4.5793,-1.0749,0;7.7877,-5.0125,0; |
| Duplicates | CHEMBL110387 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110387.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110387.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110387.sdf |