| ChEBI188203 (102560) |
| Formula | C20H36O |
| MW | 292.5 |
| InChIKey | XXOTXZKHNZSWSZ-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 57 |
| Number_Heavy_Atoms | 21 |
| Number_Rings | 1 |
| Number_Bonds | 57 |
| Rotat_Bonds | 14 |
| 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 | 6.87 |
| logP | 6.5872 |
| PSA | 12.53 |
| MR | 96.277 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -58.66467 |
| PM7_Total_Energy_ev | -3237.50513 |
| PM7_Electronic_Energy_ev | -26233.98203 |
| PM7_Dipole_Debye | 2.25926 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.653 |
| PM7_LUMO_Energy_ev | 0.875 |
| PM7_COSMO_Area_square_ang | 389.11 |
| PM7_COSMO_Volue_cubic_ang | 449.79 |
| PM7_Electron_Affinity_ev | -0.875 |
| PM7_Ionization_Energy_ev | 9.653 |
| PM7_Energy_Gap_ev | 10.528 |
| PM7_Global_Hardness_ev | 5.264 |
| PM7_Global_Softness_ev | 0.1899696048632219 |
| PM7_Chemical_Potential_ev | -4.389 |
| PM7_Electronigativity_ev | 4.389 |
| PM7_Back_Donation_Energy_ev | -1.316 |
| PM7_Electrophilicity_ev | 1.8297227393617022 |
| OPENEYE_Name | (2~{R},3~{S})-2-decyl-3-[(2~{Z},5~{Z})-octa-2,5-dienyl]oxirane |
| SMILES | C(=CCC1C(O1)CCCCCCCCCC)CC=CCC |
| Canonical_SMILES | CCCCCCCCCC[C@H]1O[C@H]1C/C=CC/C=CCC |
| InChI | 1/C20H36O/c1-3-5-7-9-11-12-14-16-18-20-19(21-20)17-15-13-10-8-6-4-2/h6,8,13,15,19-20H,3-5,7,9-12,14,16-18H2,1-2H3 |
| InChI_3D | 1S/C20H36O/c1-3-5-7-9-11-12-14-16-18-20-19(21-20)17-15-13-10-8-6-4-2/h6,8,13,15,19-20H,3-5,7,9-12,14,16-18H2,1-2H3/b8-6-,15-13-/t19-,20+/m0/s1 |
| AuxInfo | 1/0/N:8,7,13,11,15,4,17,2,19,9,20,18,1,16,3,14,10,12,5,6,21/rA:57cCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;s5;;;s1s2;s3s5;s4s7;s6;s8;s12;s13;s14;s15;s16;s17;s18s19;s5s6;s1;s2;s3;s4;s5;s6;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;/rC:-1.4161,-3.0508,0;-1.7627,-5.0205,0;-.4766,-2.7084,0;-2.7023,-5.3629,0;;1,0,0;-3.0489,-7.3326,0;2.7117,7.005,0;-1.5894,-4.0356,0;-.3033,-1.7235,0;-2.8756,-6.3477,0;1.9399,.3413,0;3.0531,6.0651,0;2.8799,.6827,0;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;-1.7993,-2.7295,0;-1.3796,-5.3418,0;-.0934,-3.0296,0;-3.0854,-5.0416,0;-.47,.1707,0;1.0866,-.4924,0;-2.5564,-7.4192,0;-3.5413,-7.2459,0;-3.1355,-7.825,0;2.2418,6.8343,0;3.1817,7.1757,0;2.5411,7.475,0;-1.097,-4.1223,0;-2.0818,-3.949,0;-.7957,-1.6369,0;.1892,-1.8102,0;-2.3831,-6.4344,0;-3.368,-6.2611,0;1.7693,.8113,0;2.1106,-.1286,0;3.523,6.2357,0;2.5831,5.8944,0;2.7092,1.1527,0;3.0505,.2127,0;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 | ChEBI188203 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188203.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188203.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188203.sdf |