| ChEBI6003 (2621) |
| Formula | C22H32O6 |
| MW | 392.49 |
| InChIKey | DHKJGTMHEVCMKJ-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 60 |
| Number_Heavy_Atoms | 28 |
| Number_Rings | 4 |
| Number_Bonds | 63 |
| Rotat_Bonds | 5 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 9 |
| ONatoms | 6 |
| HB_Donor | 3 |
| HB_Acceptor | 5 |
| OpenEye_HB_Donors | 3 |
| OpenEye_HB_Acceptors | 5 |
| Lipinski_HB_Donors | 3 |
| Lipinski_HB_Acceptors | 6 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 1.19 |
| logP | 1.6084 |
| PSA | 104.06 |
| MR | 103.128 |
| ABS | 0.55 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -255.69152 |
| PM7_Total_Energy_ev | -4906.18499 |
| PM7_Electronic_Energy_ev | -46190.07307 |
| PM7_Dipole_Debye | 3.00868 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.67 |
| PM7_LUMO_Energy_ev | 0.034 |
| PM7_COSMO_Area_square_ang | 365.72 |
| PM7_COSMO_Volue_cubic_ang | 478.55 |
| PM7_Electron_Affinity_ev | -0.034 |
| PM7_Ionization_Energy_ev | 9.67 |
| PM7_Energy_Gap_ev | 9.704 |
| PM7_Global_Hardness_ev | 4.852 |
| PM7_Global_Softness_ev | 0.20610057708161583 |
| PM7_Chemical_Potential_ev | -4.818 |
| PM7_Electronigativity_ev | 4.818 |
| PM7_Back_Donation_Energy_ev | -1.213 |
| PM7_Electrophilicity_ev | 2.392119126133553 |
| OPENEYE_Name | [(1~{R},2~{R},4~{R},6~{S},8~{S},9~{R},10~{S},13~{S},16~{R})-2,8,16-trihydroxy-5,5,9-trimethyl-14-methylene-15-oxo-6-tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecanyl] acetate |
| SMILES | C1(=C)C(=O)C23C(CCC1C2O)C4(C(CC3O)C(C(CC4O)OC(=O)C)(C)C)C |
| Canonical_SMILES | CC(=O)O[C@H]1C[C@H](O)[C@@]2([C@@H](C1(C)C)C[C@H]([C@@]13[C@H]2CC[C@H]([C@H]3O)C(=C)C1=O)O)C |
| InChI | 1/C22H32O6/c1-10-12-6-7-13-21(5)14(8-16(25)22(13,18(10)26)19(12)27)20(3,4)17(9-15(21)24)28-11(2)23/h12-17,19,24-25,27H,1,6-9H2,2-5H3 |
| InChI_3D | 1S/C22H32O6/c1-10-12-6-7-13-21(5)14(8-16(25)22(13,18(10)26)19(12)27)20(3,4)17(9-15(21)24)28-11(2)23/h12-17,19,24-25,27H,1,6-9H2,2-5H3/t12-,13-,14+,15-,16+,17-,19+,21-,22-/m0/s1 |
| AuxInfo | 1/0/N:3,19,21,22,20,5,6,7,8,1,4,9,10,11,13,12,14,2,15,18,17,16,24,26,25,23,27,28/E:(3,4)/rA:60cCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;;s5;;;s1s5;s6;s7;s7;s8;s8;s9;s2s10s12s15;s10s11s13;s11s14;s4;s17;s18;s18;d2;d4;s12;s13;s15;s4s14;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s25;s26;s27;/rC:-3.4702,4.0112,0;-3.4752,3.0056,0;-4.2926,4.58,0;1.1095,-1.3301,0;-1.5199,4.3728,0;-1.0199,3.5012,0;-2.531,.8878,0;.511,.8811,0;-2.5255,4.3728,0;-1.5199,2.6351,0;-1.5226,.8832,0;-3.0338,1.7642,0;.0042,1.767,0;;-1.9252,3.4445,0;-2.531,2.6351,0;-1.0115,1.7642,0;-1.0179,.0049,0;2.0482,-1.6748,0;-.5112,.8983,0;-.8481,-.9806,0;-2.6641,-.5888,0;-4.3028,2.4443,0;.3416,-1.9706,0;-4.3764,.6418,0;1.6497,2.3627,0;-.6575,2.2381,0;.9387,-.3447,0;-4.7446,4.3661,0;-4.2519,5.0784,0;-1.6063,4.8653,0;-1.0497,4.5429,0;-.6363,3.8219,0;-.6372,3.1795,0;-2.4461,.3951,0;-3.0014,.7184,0;.8951,1.2012,0;.8932,.5587,0;-2.6164,4.8645,0;-1.7689,2.2015,0;-1.7712,1.317,0;-3.4165,2.0859,0;-.0829,2.2594,0;-.0887,-.4921,0;-1.5403,3.7636,0;1.8758,-2.1442,0;2.2205,-1.2055,0;2.5175,-1.8472,0;-.0783,1.1485,0;-.9441,.6482,0;-.2611,.4654,0;-.3553,-.8957,0;-1.3408,-1.0655,0;-.7632,-1.4733,0;-2.4945,-1.0591,0;-2.8337,-.1184,0;-3.1345,-.7584,0;-4.846,.8136,0;1.7374,2.8549,0;-.1779,2.3795,0; |
| Duplicates | ChEBI6003 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6003.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6003.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6003.sdf |