| CHEMBL100815 (861) |
| Formula | C21H36O4 |
| MW | 352.51 |
| InChIKey | VTTDLGQEAGEBOQ-VVKINWOJNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 61 |
| Number_Heavy_Atoms | 25 |
| Number_Rings | 0 |
| Number_Bonds | 60 |
| Rotat_Bonds | 18 |
| Unbranched_Chain | 16 |
| Chiral_Centers | 0 |
| ONatoms | 4 |
| HB_Donor | 2 |
| HB_Acceptor | 4 |
| OpenEye_HB_Donors | 2 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 4 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | 5.18 |
| logP | 6.1195 |
| PSA | 74.6 |
| MR | 105.657 |
| ABS | 0.55 |
| Solubility | moderately |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -226.43899 |
| PM7_Total_Energy_ev | -4248.18553 |
| PM7_Electronic_Energy_ev | -37900.00258 |
| PM7_Dipole_Debye | 2.71327 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.738 |
| PM7_LUMO_Energy_ev | -0.553 |
| PM7_COSMO_Area_square_ang | 374.21 |
| PM7_COSMO_Volue_cubic_ang | 507.42 |
| PM7_Electron_Affinity_ev | 0.553 |
| PM7_Ionization_Energy_ev | 9.738 |
| PM7_Energy_Gap_ev | 9.185 |
| PM7_Global_Hardness_ev | 4.5925 |
| PM7_Global_Softness_ev | 0.21774632553075668 |
| PM7_Chemical_Potential_ev | -5.1455 |
| PM7_Electronigativity_ev | 5.1455 |
| PM7_Back_Donation_Energy_ev | -1.148125 |
| PM7_Electrophilicity_ev | 2.8825443930321177 |
| OPENEYE_Name | (~{Z})-2-[(~{Z})-hexadec-7-enyl]-3-methyl-but-2-enedioic acid |
| SMILES | C(=CCCCCCCCC)CCCCCCC(=C(C(=O)O)C)C(=O)O |
| Canonical_SMILES | CCCCCCCC/C=CCCCCCC/C(=C(/C(=O)O)C)/C(=O)O |
| InChI | 1/C21H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21(24)25)18(2)20(22)23/h10-11H,3-9,12-17H2,1-2H3,(H,22,23)(H,24,25)/f/h22,24H |
| InChI_3D | 1S/C21H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21(24)25)18(2)20(22)23/h10-11H,3-9,12-17H2,1-2H3,(H,22,23)(H,24,25)/b11-10-,19-18- |
| AuxInfo | 1/1/N:8,7,12,16,20,21,18,14,10,2,1,9,13,17,19,15,11,3,4,5,6,22,24,23,25/E:(22,23)(24,25)/F:8,7,12,16,20,21,18,14,10,2,1,9,13,17,19,15,11,3,4,5,6,24,22,25,23/rA:61nCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s3;s4;s3;;s1;s2;s4;s8;s9;s10;s11;s12;s13;s14;s15s17;s16;s18s20;d5;d6;s5;s6;s1;s2;s7;s7;s7;s8;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;s24;s25;/rC:;-.5,-.866,0;-3,6.9282,0;-3.5,6.0622,0;-2,6.9282,0;-4.5,6.0622,0;-3.5,7.7942,0;-8.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-3,5.1962,0;-7.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-2.5,4.3301,0;-6.5,-.866,0;-1.5,2.5981,0;-3.5,-.866,0;-2,3.4641,0;-5.5,-.866,0;-4.5,-.866,0;-1.5,7.7942,0;-5,5.1962,0;-1.5,6.0622,0;-5,6.9282,0;.5,0,0;-.25,-1.299,0;-3.067,8.0442,0;-3.933,7.5442,0;-3.75,8.2272,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-3.433,4.9462,0;-2.567,5.4462,0;-7.5,-.366,0;-7.5,-1.366,0;-.567,1.9821,0;-1.433,1.4821,0;-2.5,-1.366,0;-2.5,-.366,0;-2.933,4.0801,0;-2.067,4.5801,0;-6.5,-.366,0;-6.5,-1.366,0;-1.067,2.8481,0;-1.933,2.3481,0;-3.5,-1.366,0;-3.5,-.366,0;-2.433,3.2141,0;-1.567,3.7141,0;-5.5,-.366,0;-5.5,-1.366,0;-4.5,-1.366,0;-4.5,-.366,0;-1,6.0622,0;-5.5,6.9282,0; |
| Duplicates | CHEMBL100815 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100815.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100815.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100815.sdf |