| ChEBI188965 (103243) |
| Formula | C20H36O |
| MW | 292.5 |
| InChIKey | QBCBDINXYRUHGT-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 | 13 |
| 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 | 6.46 |
| logP | 6.5872 |
| PSA | 12.53 |
| MR | 96.277 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -58.27605 |
| PM7_Total_Energy_ev | -3237.48629 |
| PM7_Electronic_Energy_ev | -26186.69985 |
| PM7_Dipole_Debye | 2.46706 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.715 |
| PM7_LUMO_Energy_ev | 0.939 |
| PM7_COSMO_Area_square_ang | 379.62 |
| PM7_COSMO_Volue_cubic_ang | 447.42 |
| PM7_Electron_Affinity_ev | -0.939 |
| PM7_Ionization_Energy_ev | 9.715 |
| PM7_Energy_Gap_ev | 10.654 |
| PM7_Global_Hardness_ev | 5.327 |
| PM7_Global_Softness_ev | 0.18772292096865026 |
| PM7_Chemical_Potential_ev | -4.388 |
| PM7_Electronigativity_ev | 4.388 |
| PM7_Back_Donation_Energy_ev | -1.33175 |
| PM7_Electrophilicity_ev | 1.8072596207996996 |
| OPENEYE_Name | (2~{S},3~{R})-2-[(~{Z})-pent-2-enyl]-3-[(~{Z})-tridec-2-enyl]oxirane |
| SMILES | C(=CCC)CC1C(O1)CC=CCCCCCCCCCC |
| Canonical_SMILES | CCCCCCCCCC/C=CC[C@H]1O[C@H]1C/C=CCC |
| InChI | 1/C20H36O/c1-3-5-7-8-9-10-11-12-13-14-16-18-20-19(21-20)17-15-6-4-2/h6,14-16,19-20H,3-5,7-13,17-18H2,1-2H3 |
| InChI_3D | 1S/C20H36O/c1-3-5-7-8-9-10-11-12-13-14-16-18-20-19(21-20)17-15-6-4-2/h6,14-16,19-20H,3-5,7-13,17-18H2,1-2H3/b15-6-,16-14-/t19-,20+/m0/s1 |
| AuxInfo | 1/0/N:8,7,13,11,15,3,17,19,20,18,16,14,12,4,1,2,9,10,5,6,21/rA:57cCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;s5;;;s1s5;s2s6;s3s7;s4;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:-.4766,-2.7084,0;2.8799,.6827,0;-1.4161,-3.0508,0;3.6455,.0393,0;;1,0,0;-1.7627,-5.0205,0;1.9019,-9.8075,0;-.3033,-1.7235,0;1.9399,.3413,0;-1.5894,-4.0356,0;3.4711,-.9453,0;2.0762,-8.8228,0;3.2967,-1.93,0;2.2506,-7.8381,0;3.1224,-2.9147,0;2.4249,-6.8534,0;2.948,-3.8994,0;2.5993,-5.8688,0;2.7737,-4.8841,0;.5,.8682,0;-.0934,-3.0296,0;2.9671,1.175,0;-1.7993,-2.7295,0;4.1154,.21,0;-.47,.1707,0;1.0866,-.4924,0;-1.2703,-5.1071,0;-2.2551,-4.9338,0;-1.8494,-5.5129,0;1.4095,-9.7203,0;2.3942,-9.8947,0;1.8147,-10.2998,0;-.7957,-1.6369,0;.1892,-1.8102,0;2.1106,-.1286,0;1.7693,.8113,0;-1.097,-4.1223,0;-2.0818,-3.949,0;2.9788,-.8582,0;3.9634,-1.0325,0;2.5686,-8.91,0;1.5839,-8.7356,0;2.8044,-1.8428,0;3.7891,-2.0172,0;2.7429,-7.9253,0;1.7582,-7.7509,0;2.63,-2.8275,0;3.6147,-3.0019,0;2.9173,-6.9406,0;1.9326,-6.7663,0;2.4557,-3.8122,0;3.4404,-3.9866,0;3.0916,-5.9559,0;2.107,-5.7816,0;2.2813,-4.7969,0;3.266,-4.9713,0; |
| Duplicates | ChEBI188965 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188965.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188965.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188965.sdf |