| CHEMBL5186250 (2528084) |
| Formula | C25H30O6 |
| MW | 426.51 |
| InChIKey | ONTKJJHFOWPHNJ-UHFFFAOYNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 61 |
| Number_Heavy_Atoms | 31 |
| Number_Rings | 2 |
| Number_Bonds | 62 |
| Rotat_Bonds | 14 |
| Unbranched_Chain | 4 |
| Chiral_Centers | 1 |
| ONatoms | 6 |
| HB_Donor | 0 |
| HB_Acceptor | 3 |
| OpenEye_HB_Donors | 0 |
| OpenEye_HB_Acceptors | 3 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 6 |
| Lipinski_Violations | 1 |
| XLogP3 | 0 |
| XLogP | 5.66 |
| logP | 4.8145 |
| PSA | 78.9 |
| MR | 118.634 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -246.65361 |
| PM7_Total_Energy_ev | -5248.47326 |
| PM7_Electronic_Energy_ev | -46249.24709 |
| PM7_Dipole_Debye | 2.0303 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.451 |
| PM7_LUMO_Energy_ev | -0.131 |
| PM7_COSMO_Area_square_ang | 444.78 |
| PM7_COSMO_Volue_cubic_ang | 558.32 |
| PM7_Electron_Affinity_ev | 0.131 |
| PM7_Ionization_Energy_ev | 9.451 |
| PM7_Energy_Gap_ev | 9.32 |
| PM7_Global_Hardness_ev | 4.66 |
| PM7_Global_Softness_ev | 0.2145922746781116 |
| PM7_Chemical_Potential_ev | -4.791 |
| PM7_Electronigativity_ev | 4.791 |
| PM7_Back_Donation_Energy_ev | -1.165 |
| PM7_Electrophilicity_ev | 2.4628413090128753 |
| OPENEYE_Name | [2-acetoxy-4-[(3~{S})-3-acetoxy-7-phenyl-heptyl]phenyl] acetate |
| SMILES | c1ccc(cc1)CCCCC(CCc2ccc(c(c2)OC(=O)C)OC(=O)C)OC(=O)C |
| Canonical_SMILES | CC(=O)O[C@H](CCc1ccc(c(c1)OC(=O)C)OC(=O)C)CCCCc1ccccc1 |
| InChI | 1/C25H30O6/c1-18(26)29-23(12-8-7-11-21-9-5-4-6-10-21)15-13-22-14-16-24(30-19(2)27)25(17-22)31-20(3)28/h4-6,9-10,14,16-17,23H,7-8,11-13,15H2,1-3H3 |
| InChI_3D | 1S/C25H30O6/c1-18(26)29-23(12-8-7-11-21-9-5-4-6-10-21)15-13-22-14-16-24(30-19(2)27)25(17-22)31-20(3)28/h4-6,9-10,14,16-17,23H,7-8,11-13,15H2,1-3H3/t23-/m0/s1 |
| AuxInfo | 1/0/N:18,16,17,1,2,3,21,23,4,5,19,24,20,6,22,7,8,15,13,14,9,10,25,11,12,28,26,27,31,29,30/E:(5,6)(9,10)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;;;;s13;s14;s15;s9;s10;s19;s20;s21;s23;s22s24;d13;d14;d15;s11s13;s12s14;s15s25;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.5013,6.1451,0;4.5013,6.1407,0;3.5039,7.8802,0;0,2.0104,0;3,7.0104,0;5.0052,7.0105,0;4.509,7.8847,0;7.2513,6.1346,0;6.3862,9.3975,0;-1.5,7.8764,0;6.7475,5.2708,0;6.8874,10.2628,0;-2.5,7.8764,0;0,3.0104,0;2,7.0104,0;0,4.0104,0;1,7.0104,0;0,5.0104,0;0,6.0104,0;0,7.0104,0;8.2513,6.1302,0;6.8849,8.5307,0;-1,8.7425,0;6.7551,7.0028,0;5.3862,9.3989,0;-1,7.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.2506,5.7124,0;4.75,5.707,0;3.2532,8.3128,0;7.1794,5.0189,0;6.3156,5.5227,0;6.4956,4.8389,0;7.3201,10.0122,0;6.4548,10.5134,0;7.1381,10.6954,0;-2.5,8.3764,0;-2.5,7.3764,0;-3,7.8764,0;.5,3.0104,0;-.5,3.0104,0;2,7.5104,0;2,6.5104,0;.5,4.0104,0;-.5,4.0104,0;1,7.5104,0;1,6.5104,0;.5,5.0104,0;-.5,5.0104,0;.5,6.0104,0;-.5,6.0104,0;0,7.5104,0; |
| Duplicates | CHEMBL5186250 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186250.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186250.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186250.sdf |