| CHEMBL5187566 (2529490) |
| Formula | C29H49NO |
| MW | 427.71 |
| InChIKey | ZKMWEHMDJWKHHL-SREBMQDQNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 80 |
| Number_Heavy_Atoms | 31 |
| Number_Rings | 1 |
| Number_Bonds | 80 |
| Rotat_Bonds | 19 |
| 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 | 9.65 |
| logP | 9.0287 |
| PSA | 29.1 |
| MR | 139.732 |
| ABS | 0.55 |
| Solubility | moderately |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -114.38932 |
| PM7_Total_Energy_ev | -4707.23739 |
| PM7_Electronic_Energy_ev | -48763.46817 |
| PM7_Dipole_Debye | 3.79244 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.294 |
| PM7_LUMO_Energy_ev | 0.205 |
| PM7_COSMO_Area_square_ang | 485.92 |
| PM7_COSMO_Volue_cubic_ang | 649.22 |
| PM7_Electron_Affinity_ev | -0.205 |
| PM7_Ionization_Energy_ev | 9.294 |
| PM7_Energy_Gap_ev | 9.499 |
| PM7_Global_Hardness_ev | 4.7495 |
| PM7_Global_Softness_ev | 0.21054847878724076 |
| PM7_Chemical_Potential_ev | -4.5445 |
| PM7_Electronigativity_ev | 4.5445 |
| PM7_Back_Donation_Energy_ev | -1.187375 |
| PM7_Electrophilicity_ev | 2.1741741499105167 |
| OPENEYE_Name | (~{Z})-~{N}-[(4-~{tert}-butylphenyl)methyl]octadec-9-enamide |
| SMILES | c1cc(ccc1CNC(=O)CCCCCCCC=CCCCCCCCC)C(C)(C)C |
| Canonical_SMILES | CCCCCCCC/C=CCCCCCCCC(=O)NCc1ccc(cc1)C(C)(C)C |
| InChI | 1/C29H49NO/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28(31)30-25-26-21-23-27(24-22-26)29(2,3)4/h12-13,21-24H,5-11,14-20,25H2,1-4H3,(H,30,31)/f/h30H |
| InChI_3D | 1S/C29H49NO/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28(31)30-25-26-21-23-27(24-22-26)29(2,3)4/h12-13,21-24H,5-11,14-20,25H2,1-4H3,(H,30,31)/b13-12- |
| AuxInfo | 1/1/N:10,11,12,13,18,22,26,28,24,20,16,8,7,15,19,23,27,25,21,17,1,2,3,4,14,5,6,9,29,30,31/E:(2,3,4)(21,22)(23,24)/F:m/E:m/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;w7;;;;;;s5;s7;s8;s9;s10;s15;s16;s17;s18;s19;s20;s21;s22;s23s25;s24s26;s6s11s12s13;s9s14;d9;s1;s2;s3;s4;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;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;s27;s28;s28;s30;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-10.5,0;1.7321,-11,0;.866,-2.5,0;1.7321,-19,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;0,-1,0;.866,-9.5,0;1.7321,-12,0;.866,-3.5,0;1.7321,-18,0;.866,-8.5,0;1.7321,-13,0;.866,-4.5,0;1.7321,-17,0;.866,-7.5,0;1.7321,-14,0;.866,-5.5,0;1.7321,-16,0;.866,-6.5,0;1.7321,-15,0;0,3.0104,0;0,-2,0;1.7321,-2,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-10.75,0;2.1651,-10.75,0;1.2321,-19,0;2.2321,-19,0;1.7321,-19.5,0;-.5,4.0104,0;.5,4.0104,0;0,4.5104,0;-1,2.5104,0;-1.5,3.0104,0;-1,3.5104,0;1,3.5104,0;1,2.5104,0;1.5,3.0104,0;.5,-1,0;-.5,-1,0;1.366,-9.5,0;.366,-9.5,0;1.2321,-12,0;2.2321,-12,0;.366,-3.5,0;1.366,-3.5,0;2.2321,-18,0;1.2321,-18,0;1.366,-8.5,0;.366,-8.5,0;1.2321,-13,0;2.2321,-13,0;.366,-4.5,0;1.366,-4.5,0;2.2321,-17,0;1.2321,-17,0;1.366,-7.5,0;.366,-7.5,0;1.2321,-14,0;2.2321,-14,0;.366,-5.5,0;1.366,-5.5,0;2.2321,-16,0;1.2321,-16,0;1.366,-6.5,0;.366,-6.5,0;1.2321,-15,0;2.2321,-15,0;-.433,-2.25,0; |
| Duplicates | CHEMBL5187566 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187566.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187566.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187566.sdf |