| ChEBI186788 (101274) |
| Formula | C21H36O |
| MW | 304.51 |
| InChIKey | MNOQVNSRLYAHLG-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 58 |
| Number_Heavy_Atoms | 22 |
| Number_Rings | 1 |
| Number_Bonds | 58 |
| Rotat_Bonds | 15 |
| Unbranched_Chain | 11 |
| 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 | 7.6 |
| logP | 6.7533 |
| PSA | 12.53 |
| MR | 100.61 |
| ABS | 0.55 |
| Solubility | moderately |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -35.42472 |
| PM7_Total_Energy_ev | -3359.61813 |
| PM7_Electronic_Energy_ev | -26699.21095 |
| PM7_Dipole_Debye | 2.06906 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.307 |
| PM7_LUMO_Energy_ev | 0.06 |
| PM7_COSMO_Area_square_ang | 409.12 |
| PM7_COSMO_Volue_cubic_ang | 473.2 |
| PM7_Electron_Affinity_ev | -0.06 |
| PM7_Ionization_Energy_ev | 9.307 |
| PM7_Energy_Gap_ev | 9.367 |
| PM7_Global_Hardness_ev | 4.6835 |
| PM7_Global_Softness_ev | 0.2135155332550443 |
| PM7_Chemical_Potential_ev | -4.6235 |
| PM7_Electronigativity_ev | 4.6235 |
| PM7_Back_Donation_Energy_ev | -1.170875 |
| PM7_Electrophilicity_ev | 2.282134327959859 |
| OPENEYE_Name | (2~{R},3~{S})-2-[(2~{Z},5~{Z})-octa-2,5,7-trienyl]-3-undecyl-oxirane |
| SMILES | C=CC=CCC=CCC1C(O1)CCCCCCCCCCC |
| Canonical_SMILES | CCCCCCCCCCC[C@@H]1O[C@@H]1C/C=CC/C=CC=C |
| InChI | 1/C21H36O/c1-3-5-7-9-11-12-13-15-17-19-21-20(22-21)18-16-14-10-8-6-4-2/h4,6,8,14,16,20-21H,2-3,5,7,9-13,15,17-19H2,1H3 |
| InChI_3D | 1S/C21H36O/c1-3-5-7-9-11-12-13-15-17-19-21-20(22-21)18-16-14-10-8-6-4-2/h4,6,8,14,16,20-21H,2-3,5,7,9-13,15,17-19H2,1H3/b8-6-,16-14-/t20-,21+/m1/s1 |
| AuxInfo | 1/0/N:9,1,13,2,15,3,17,4,19,10,21,20,18,5,16,6,14,11,12,7,8,22/rA:58cCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;w3;;w5;;s7;;s4s5;s6s7;s8;s9;s12;s13;s14;s15;s16;s17;s18;s19s20;s7s8;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;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;/rC:-3.8151,-6.6901,0;-2.8756,-6.3477,0;-2.7023,-5.3629,0;-1.7627,-5.0205,0;-1.4161,-3.0508,0;-.4766,-2.7084,0;;1,0,0;11.3393,3.7547,0;-1.5894,-4.0356,0;-.3033,-1.7235,0;1.9399,.3413,0;10.3994,3.4134,0;2.8799,.6827,0;9.4595,3.0721,0;3.8198,1.024,0;8.5195,2.7307,0;4.7598,1.3654,0;7.5796,2.3894,0;5.6997,1.7067,0;6.6396,2.048,0;.5,.8682,0;-3.9018,-7.1825,0;-4.1983,-6.3688,0;-2.4924,-6.669,0;-3.0854,-5.0416,0;-1.3796,-5.3418,0;-1.7993,-2.7295,0;-.0934,-3.0296,0;-.47,.1707,0;1.0866,-.4924,0;11.1687,4.2247,0;11.8093,3.9254,0;11.51,3.2848,0;-2.0818,-3.949,0;-1.097,-4.1223,0;-.7957,-1.6369,0;.1892,-1.8102,0;1.7693,.8113,0;2.1106,-.1286,0;10.5701,2.9434,0;10.2287,3.8834,0;2.7092,1.1527,0;3.0505,.2127,0;9.6301,2.6021,0;9.2888,3.542,0;3.6491,1.494,0;3.9905,.5541,0;8.6902,2.2607,0;8.3489,3.2007,0;4.5891,1.8353,0;4.9304,.8954,0;7.7502,1.9194,0;7.4089,2.8593,0;5.529,2.1767,0;5.8704,1.2367,0;6.8103,1.5781,0;6.469,2.518,0; |
| Duplicates | ChEBI186788 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186788.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186788.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186788.sdf |