| CHEMBL5193892 (2536447) |
| Formula | C26H43NO |
| MW | 385.63 |
| InChIKey | KSJXASXNHBWUSJ-LELJVTLKNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 71 |
| Number_Heavy_Atoms | 28 |
| Number_Rings | 1 |
| Number_Bonds | 71 |
| Rotat_Bonds | 18 |
| Unbranched_Chain | 17 |
| Chiral_Centers | 0 |
| ONatoms | 2 |
| HB_Donor | 1 |
| HB_Acceptor | 1 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 2 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | 8.38 |
| logP | 8.0396 |
| PSA | 29.1 |
| MR | 125.428 |
| ABS | 0.55 |
| Solubility | moderately |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -94.94536 |
| PM7_Total_Energy_ev | -4257.37424 |
| PM7_Electronic_Energy_ev | -38913.99912 |
| PM7_Dipole_Debye | 4.05075 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.387 |
| PM7_LUMO_Energy_ev | 0.171 |
| PM7_COSMO_Area_square_ang | 475.82 |
| PM7_COSMO_Volue_cubic_ang | 573.49 |
| PM7_Electron_Affinity_ev | -0.171 |
| PM7_Ionization_Energy_ev | 9.387 |
| PM7_Energy_Gap_ev | 9.558 |
| PM7_Global_Hardness_ev | 4.779 |
| PM7_Global_Softness_ev | 0.2092487968194183 |
| PM7_Chemical_Potential_ev | -4.608 |
| PM7_Electronigativity_ev | 4.608 |
| PM7_Back_Donation_Energy_ev | -1.19475 |
| PM7_Electrophilicity_ev | 2.2215593220338983 |
| OPENEYE_Name | (~{Z})-~{N}-(o-tolylmethyl)octadec-9-enamide |
| SMILES | c1ccc(c(c1)C)CNC(=O)CCCCCCCC=CCCCCCCCC |
| Canonical_SMILES | CCCCCCCC/C=CCCCCCCCC(=O)NCc1ccccc1C |
| InChI | 1/C26H43NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-26(28)27-23-25-21-19-18-20-24(25)2/h10-11,18-21H,3-9,12-17,22-23H2,1-2H3,(H,27,28)/f/h27H |
| InChI_3D | 1S/C26H43NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-26(28)27-23-25-21-19-18-20-24(25)2/h10-11,18-21H,3-9,12-17,22-23H2,1-2H3,(H,27,28)/b11-10- |
| AuxInfo | 1/1/N:11,10,16,20,24,26,22,18,14,8,7,13,17,21,25,23,19,1,2,3,4,15,12,5,6,9,27,28/F:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;;s5;;s6;s7;s8;s9;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s9s12;d9;s1;s2;s3;s4;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,12.5104,0;-1.7321,13.0104,0;-.866,4.5104,0;2.3856,2.3732,0;-1.7321,21.0104,0;0,3.0104,0;-.866,11.5104,0;-1.7321,14.0104,0;-.866,5.5104,0;-1.7321,20.0104,0;-.866,10.5104,0;-1.7321,15.0104,0;-.866,6.5104,0;-1.7321,19.0104,0;-.866,9.5104,0;-1.7321,16.0104,0;-.866,7.5104,0;-1.7321,18.0104,0;-.866,8.5104,0;-1.7321,17.0104,0;0,4.0104,0;-1.7321,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-.433,12.7604,0;-2.1651,12.7604,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-1.2321,21.0104,0;-2.2321,21.0104,0;-1.7321,21.5104,0;-.5,3.0104,0;.5,3.0104,0;-1.366,11.5104,0;-.366,11.5104,0;-1.2321,14.0104,0;-2.2321,14.0104,0;-.366,5.5104,0;-1.366,5.5104,0;-2.2321,20.0104,0;-1.2321,20.0104,0;-1.366,10.5104,0;-.366,10.5104,0;-1.2321,15.0104,0;-2.2321,15.0104,0;-.366,6.5104,0;-1.366,6.5104,0;-2.2321,19.0104,0;-1.2321,19.0104,0;-1.366,9.5104,0;-.366,9.5104,0;-1.2321,16.0104,0;-2.2321,16.0104,0;-.366,7.5104,0;-1.366,7.5104,0;-2.2321,18.0104,0;-1.2321,18.0104,0;-1.366,8.5104,0;-.366,8.5104,0;-1.2321,17.0104,0;-2.2321,17.0104,0;.433,4.2604,0; |
| Duplicates | CHEMBL5193892 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193892.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193892.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193892.sdf |