| ChEBI180027 (95943) |
| Formula | C22H42O2 |
| MW | 338.57 |
| InChIKey | IUZMHZICJDXCSE-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 66 |
| Number_Heavy_Atoms | 24 |
| Number_Rings | 0 |
| Number_Bonds | 65 |
| Rotat_Bonds | 19 |
| Unbranched_Chain | 15 |
| Chiral_Centers | 0 |
| ONatoms | 2 |
| HB_Donor | 0 |
| HB_Acceptor | 1 |
| OpenEye_HB_Donors | 0 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 2 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | 8.24 |
| logP | 7.3672 |
| PSA | 26.3 |
| MR | 108.679 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -168.19684 |
| PM7_Total_Energy_ev | -3861.79213 |
| PM7_Electronic_Energy_ev | -34858.31844 |
| PM7_Dipole_Debye | 2.32151 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.706 |
| PM7_LUMO_Energy_ev | 1.147 |
| PM7_COSMO_Area_square_ang | 413.44 |
| PM7_COSMO_Volue_cubic_ang | 525.67 |
| PM7_Electron_Affinity_ev | -1.147 |
| PM7_Ionization_Energy_ev | 9.706 |
| PM7_Energy_Gap_ev | 10.853 |
| PM7_Global_Hardness_ev | 5.4265 |
| PM7_Global_Softness_ev | 0.18428084400626554 |
| PM7_Chemical_Potential_ev | -4.2795 |
| PM7_Electronigativity_ev | 4.2795 |
| PM7_Back_Donation_Energy_ev | -1.356625 |
| PM7_Electrophilicity_ev | 1.6874707684511194 |
| OPENEYE_Name | [(~{Z})-hex-3-enyl] hexadecanoate |
| SMILES | C(=CCCOC(=O)CCCCCCCCCCCCCCC)CC |
| Canonical_SMILES | CCCCCCCCCCCCCCCC(=O)OCC/C=CCC |
| InChI | 1/C22H42O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-20-22(23)24-21-19-8-6-4-2/h6,8H,3-5,7,9-21H2,1-2H3 |
| InChI_3D | 1S/C22H42O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-20-22(23)24-21-19-8-6-4-2/h6,8H,3-5,7,9-21H2,1-2H3/b8-6- |
| AuxInfo | 1/0/N:5,4,9,6,11,1,13,2,15,17,19,21,20,18,16,14,12,10,7,8,22,3,23,24/rA:66nCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1s4;s2;s3;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s20;s7;d3;s3s22;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:;-.5,-.866,0;2,-3.4641,0;-1,1.7321,0;9.5,9.5263,0;-.5,.866,0;0,-1.7321,0;2.5,-2.5981,0;9,8.6603,0;3,-1.7321,0;8.5,7.7942,0;3.5,-.866,0;8,6.9282,0;4,0,0;7.5,6.0622,0;4.5,.866,0;7,5.1962,0;5,1.7321,0;6.5,4.3301,0;5.5,2.5981,0;6,3.4641,0;.5,-2.5981,0;2.5,-4.3301,0;1,-3.4641,0;.5,0,0;-1,-.866,0;-.567,1.9821,0;-1.433,1.4821,0;-1.25,2.1651,0;9.933,9.2763,0;9.067,9.7763,0;9.75,9.9593,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;2.933,-2.8481,0;2.067,-2.3481,0;8.567,8.9103,0;9.433,8.4103,0;3.433,-1.9821,0;2.567,-1.4821,0;8.067,8.0442,0;8.933,7.5442,0;3.933,-1.116,0;3.067,-.616,0;7.567,7.1782,0;8.433,6.6782,0;4.433,-.25,0;3.567,.25,0;7.067,6.3122,0;7.933,5.8122,0;4.933,.616,0;4.067,1.116,0;6.567,5.4462,0;7.433,4.9462,0;5.433,1.4821,0;4.567,1.9821,0;6.067,4.5801,0;6.933,4.0801,0;5.933,2.3481,0;5.067,2.8481,0;5.567,3.7141,0;6.433,3.2141,0;.933,-2.3481,0;.067,-2.8481,0; |
| Duplicates | ChEBI180027 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180027.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180027.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180027.sdf |