| ChEBI187630 (102043) |
| Formula | C21H40O |
| MW | 308.55 |
| InChIKey | DMDZJDJIGNDJQK-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 62 |
| Number_Heavy_Atoms | 22 |
| Number_Rings | 0 |
| Number_Bonds | 61 |
| Rotat_Bonds | 17 |
| Unbranched_Chain | 10 |
| Chiral_Centers | 1 |
| ONatoms | 1 |
| HB_Donor | 1 |
| HB_Acceptor | 1 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 1 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | 7.96 |
| logP | 6.9609 |
| PSA | 20.23 |
| MR | 103.275 |
| ABS | 0.55 |
| Solubility | moderately |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -105.5405 |
| PM7_Total_Energy_ev | -3415.81375 |
| PM7_Electronic_Energy_ev | -30310.24833 |
| PM7_Dipole_Debye | 2.07614 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.665 |
| PM7_LUMO_Energy_ev | 0.854 |
| PM7_COSMO_Area_square_ang | 384.57 |
| PM7_COSMO_Volue_cubic_ang | 488.87 |
| PM7_Electron_Affinity_ev | -0.854 |
| PM7_Ionization_Energy_ev | 9.665 |
| PM7_Energy_Gap_ev | 10.519 |
| PM7_Global_Hardness_ev | 5.2595 |
| PM7_Global_Softness_ev | 0.19013214183857782 |
| PM7_Chemical_Potential_ev | -4.4055 |
| PM7_Electronigativity_ev | 4.4055 |
| PM7_Back_Donation_Energy_ev | -1.314875 |
| PM7_Electrophilicity_ev | 1.845083206578572 |
| OPENEYE_Name | (6~{Z},9~{Z},11~{S})-henicosa-6,9-dien-11-ol |
| SMILES | C(=CCCCCC)CC=CC(CCCCCCCCCC)O |
| Canonical_SMILES | CCCCCCCCCC[C@@H](/C=CC/C=CCCCCC)O |
| InChI | 1/C21H40O/c1-3-5-7-9-11-13-15-17-19-21(22)20-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22H,3-10,12,14-16,18,20H2,1-2H3 |
| InChI_3D | 1S/C21H40O/c1-3-5-7-9-11-13-15-17-19-21(22)20-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22H,3-10,12,14-16,18,20H2,1-2H3/b13-11-,19-17-/t21-/m1/s1 |
| AuxInfo | 1/0/N:5,6,9,10,12,13,11,14,8,15,3,16,1,17,7,18,2,19,4,20,21,22/rA:62cCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s1s2;s3;s5;s6;s8;s9s11;s10;s13;s14;s15;s16;s17;s18;s19;s4s20;s21;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;s21;s22;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;2,-5.1962,0;-6,12.1244,0;-.5,.866,0;0,-1.7321,0;1.5,-4.3301,0;-5.5,11.2583,0;.5,-2.5981,0;1,-3.4641,0;-5,10.3923,0;-4.5,9.5263,0;-4,8.6603,0;-3.5,7.7942,0;-3,6.9282,0;-2.5,6.0622,0;-2,5.1962,0;-1.5,4.3301,0;-1,3.4641,0;-.134,3.9641,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-6.433,11.8744,0;-5.567,12.3744,0;-6.25,12.5574,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;1.933,-4.0801,0;1.067,-4.5801,0;-5.067,11.5083,0;-5.933,11.0083,0;.067,-2.8481,0;.933,-2.3481,0;1.433,-3.2141,0;.567,-3.7141,0;-4.567,10.6423,0;-5.433,10.1423,0;-4.067,9.7763,0;-4.933,9.2763,0;-4.433,8.4103,0;-3.567,8.9103,0;-3.933,7.5442,0;-3.067,8.0442,0;-3.433,6.6782,0;-2.567,7.1782,0;-2.933,5.8122,0;-2.067,6.3122,0;-2.433,4.9462,0;-1.567,5.4462,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.433,3.2141,0;.299,3.7141,0; |
| Duplicates | ChEBI187630;ChEBI187793 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187630.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187630.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187630.sdf |