| DB15955 (12681) |
| Formula | C23H38O |
| MW | 330.55 |
| InChIKey | HUCXKZBETONXFO-UHFFFAOYNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 62 |
| Number_Heavy_Atoms | 24 |
| Number_Rings | 0 |
| Number_Bonds | 61 |
| Rotat_Bonds | 12 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 0 |
| ONatoms | 1 |
| HB_Donor | 0 |
| HB_Acceptor | 1 |
| OpenEye_HB_Donors | 0 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 1 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 4.14 |
| logP | 7.5013 |
| PSA | 17.07 |
| MR | 110.979 |
| ABS | 0.55 |
| Solubility | insoluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -73.76088 |
| PM7_Total_Energy_ev | -3633.93107 |
| PM7_Electronic_Energy_ev | -32394.83775 |
| PM7_Dipole_Debye | 3.18563 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.134 |
| PM7_LUMO_Energy_ev | 0.944 |
| PM7_COSMO_Area_square_ang | 399.6 |
| PM7_COSMO_Volue_cubic_ang | 516.4 |
| PM7_Electron_Affinity_ev | -0.944 |
| PM7_Ionization_Energy_ev | 9.134 |
| PM7_Energy_Gap_ev | 10.078 |
| PM7_Global_Hardness_ev | 5.039 |
| PM7_Global_Softness_ev | 0.19845207382417146 |
| PM7_Chemical_Potential_ev | -4.095 |
| PM7_Electronigativity_ev | 4.095 |
| PM7_Back_Donation_Energy_ev | -1.25975 |
| PM7_Electrophilicity_ev | 1.6639238936296885 |
| OPENEYE_Name | (5~{E},9~{E},13~{E})-6,10,14,18-tetramethylnonadeca-5,9,13,17-tetraen-2-one |
| SMILES | C(=C(C)C)CCC(=CCCC(=CCCC(=CCCC(=O)C)C)C)C |
| Canonical_SMILES | C/C(=CCC/C(=C/CCC(=O)C)/C)/CC/C=C(/CCC=C(C)C)C |
| InChI | 1/C23H38O/c1-19(2)11-7-12-20(3)13-8-14-21(4)15-9-16-22(5)17-10-18-23(6)24/h11,13,15,17H,7-10,12,14,16,18H2,1-6H3 |
| InChI_3D | 1S/C23H38O/c1-19(2)11-7-12-20(3)13-8-14-21(4)15-9-16-22(5)17-10-18-23(6)24/h11,13,15,17H,7-10,12,14,16,18H2,1-6H3/b20-13+,21-15+,22-17+ |
| AuxInfo | 1/0/N:10,11,12,13,14,15,16,17,18,19,1,20,2,21,3,22,4,23,5,6,7,8,9,24/E:(1,2)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;w2;w3;w4;;s5;s5;s6;s7;s8;s9;s1;s2;s3;s4;s6s16;s7s17;s8s18;s9s19;d9;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:;-1,3.4641,0;-2,6.9282,0;-4.5,9.5263,0;-.5,-.866,0;-1.5,2.5981,0;-2.5,6.0622,0;-3.5,9.5263,0;-6,6.9282,0;0,-1.7321,0;-1.5,-.866,0;-2.5,2.5981,0;-3.5,6.0622,0;-3,10.3923,0;-7,6.9282,0;-.5,.866,0;-1.5,4.3301,0;-2.5,7.7942,0;-5,8.6603,0;-1,1.7321,0;-2,5.1962,0;-3,8.6603,0;-5.5,7.7942,0;-5.5,6.0622,0;.5,0,0;-.5,3.4641,0;-1.5,6.9282,0;-4.75,9.9593,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;-3.5,6.5622,0;-3.5,5.5622,0;-4,6.0622,0;-3.433,10.6423,0;-2.567,10.1423,0;-2.75,10.8253,0;-7,6.4282,0;-7,7.4282,0;-7.5,6.9282,0;-.067,1.116,0;-.933,.616,0;-1.067,4.5801,0;-1.933,4.0801,0;-2.933,7.5442,0;-2.067,8.0442,0;-4.567,8.4103,0;-5.433,8.9103,0;-.567,1.9821,0;-1.433,1.4821,0;-2.433,4.9462,0;-1.567,5.4462,0;-2.567,8.9103,0;-3.433,8.4103,0;-5.933,8.0442,0;-5.067,7.5442,0; |
| Duplicates | DB15955 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15955.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15955.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15955.sdf |