| ChEBI179669 (95630) |
| Formula | C20H38O |
| MW | 294.52 |
| InChIKey | JJKUQABYACBLID-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 59 |
| Number_Heavy_Atoms | 21 |
| Number_Rings | 1 |
| Number_Bonds | 59 |
| Rotat_Bonds | 15 |
| Unbranched_Chain | 10 |
| Chiral_Centers | 2 |
| ONatoms | 1 |
| HB_Donor | 0 |
| HB_Acceptor | 0 |
| OpenEye_HB_Donors | 0 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 1 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | 7.53 |
| logP | 6.8112 |
| PSA | 12.53 |
| MR | 96.751 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -81.28204 |
| PM7_Total_Energy_ev | -3265.27211 |
| PM7_Electronic_Energy_ev | -25201.30154 |
| PM7_Dipole_Debye | 2.53436 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.763 |
| PM7_LUMO_Energy_ev | 1.028 |
| PM7_COSMO_Area_square_ang | 426.28 |
| PM7_COSMO_Volue_cubic_ang | 447.19 |
| PM7_Electron_Affinity_ev | -1.028 |
| PM7_Ionization_Energy_ev | 9.763 |
| PM7_Energy_Gap_ev | 10.791 |
| PM7_Global_Hardness_ev | 5.3955 |
| PM7_Global_Softness_ev | 0.18533963488091929 |
| PM7_Chemical_Potential_ev | -4.3675 |
| PM7_Electronigativity_ev | 4.3675 |
| PM7_Back_Donation_Energy_ev | -1.348875 |
| PM7_Electrophilicity_ev | 1.7676819803539987 |
| OPENEYE_Name | (2~{R},3~{S})-2-decyl-3-[(~{Z})-oct-2-enyl]oxirane |
| SMILES | C(=CCCCCC)CC1C(O1)CCCCCCCCCC |
| Canonical_SMILES | CCCCCCCCCC[C@H]1O[C@H]1C/C=CCCCCC |
| InChI | 1/C20H38O/c1-3-5-7-9-11-12-14-16-18-20-19(21-20)17-15-13-10-8-6-4-2/h13,15,19-20H,3-12,14,16-18H2,1-2H3 |
| InChI_3D | 1S/C20H38O/c1-3-5-7-9-11-12-14-16-18-20-19(21-20)17-15-13-10-8-6-4-2/h13,15,19-20H,3-12,14,16-18H2,1-2H3/b15-13-/t19-,20+/m0/s1 |
| AuxInfo | 1/0/N:6,5,11,10,15,14,17,12,19,8,20,18,2,16,1,13,7,9,3,4,21/rA:59cCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s3;;;s1s3;s2;s4;s5;s6;s8;s9;s10s12;s11;s13;s15;s16;s17;s18s19;s3s4;s1;s2;s3;s4;s5;s5;s5;s6;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;/rC:-.4766,-2.7084,0;.2897,-3.3509,0;;1,0,0;-.5767,-8.2753,0;2.7117,7.005,0;-.3033,-1.7235,0;.1164,-4.3358,0;1.9399,.3413,0;-.4034,-7.2904,0;3.0531,6.0651,0;-.0569,-5.3206,0;2.8799,.6827,0;-.2302,-6.3055,0;3.3944,5.1251,0;3.8198,1.024,0;3.7357,4.1852,0;4.7598,1.3654,0;4.0771,3.2452,0;4.4184,2.3053,0;.5,.8682,0;-.9463,-2.8796,0;.7595,-3.1797,0;-.47,.1707,0;1.0866,-.4924,0;-1.0692,-8.1886,0;-.0843,-8.3619,0;-.6634,-8.7677,0;2.2418,6.8343,0;3.1817,7.1757,0;2.5411,7.475,0;.1892,-1.8102,0;-.7957,-1.6369,0;-.376,-4.2491,0;.6089,-4.4224,0;1.7693,.8113,0;2.1106,-.1286,0;.089,-7.377,0;-.8959,-7.2037,0;3.523,6.2357,0;2.5831,5.8944,0;-.5493,-5.234,0;.4356,-5.4073,0;2.7092,1.1527,0;3.0505,.2127,0;.2623,-6.3922,0;-.7226,-6.2189,0;3.8644,5.2958,0;2.9244,4.9545,0;3.6491,1.494,0;3.9905,.5541,0;4.2057,4.3559,0;3.2658,4.0145,0;4.9304,.8954,0;5.2297,1.536,0;4.5471,3.4159,0;3.6071,3.0746,0;3.9484,2.1346,0;4.8884,2.476,0; |
| Duplicates | ChEBI179669 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179669.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179669.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179669.sdf |