Molecule Type | heteromolecule |
Residue Name (RNME) | RPOL |
Formula | C22H28O7 |
IUPAC InChI Key | BPJCFHARVKYGQI-XFRCGTSASA-N |
IUPAC InChI | InChI=1S/C22H28O7/c1-7-20(5)9-12(24)16-21(6)10-13(29-11(2)23)17(26)19(3,4)14(21)8-15(25)22(16,28)18(20)27/h7,10,14-16,25,28H,1,8-9H2,2-6H3/t14-,15+,16+,20-,21-,22-/m0/s1 |
IUPAC Name | [(4aR,4bR,7R,8aR,9R,10aR)-7-ethenyl-8a,9-dihydroxy-1,1,4a,7-tetramethyl-2,5,8-trioxo-6,9,10,10a-tetrahydro-4bH-phenanthren-3-yl] acetate |
Common Name | |
Canonical SMILES (Daylight) | C=C[C@@]1(C)CC(=O)[C@H]2[C@@](C1=O)(O)[C@H](O)C[C@@H]1[C@]2(C)C=C(OC(=O)C)C(=O)C1(C)C |
Number of atoms | 57 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1182194 |
Visibility | Public |
Molecule Tags |
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Processing Stage | Template | Semi-Empirical QM (QM0) | DFT QM (QM1) | DFT Hessian QM (QM2) | |
---|---|---|---|---|---|
Calculation | None | Energy Minization | Energy Minization | Hessian | |
Level of Theory | None | Semi-Empirical / SCF | DFT (B3LYP/6-31G*) | DFT (B3LYP/6-31G*) | |
Default Size Limit (Atoms) | 2000 | 500 | 50 | 40 | |
Content of MD Topology | |||||
Charges Derived From | None | MOPAC | Merz-Singh-Kollman | Merz-Singh-Kollman | |
Geometry | User Provided | Optimized | Optimized | Optimized | |
Non-Bonded Interactions | Bonds | Rule Based: Parameters are asigned from existing parameters with a set of rules based on atom types and geometry. | Hessian Based: Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists. | ||
Angles | |||||
Dihedrals |
Current Processing State | Completed |
Total Processing Time | 0:04:14 (hh:mm:ss) |
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