Molecule Type | heteromolecule |
Residue Name (RNME) | 2H0S |
Formula | C21H30O5 |
IUPAC InChI Key | OEVCPKKGZOPKST-CEQIKUNHSA-N |
IUPAC InChI | InChI=1S/C21H30O5/c1-12(2)7-8-15-18(23)17(16(22)11-14(5)6)20(25)21(26,19(15)24)10-9-13(3)4/h7,9,14-15,17,26H,8,10-11H2,1-6H3/t15-,17-,21+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CC(=CC[C@@H]1C(=O)[C@@H](C(=O)CC(C)C)C(=O)[C@](C1=O)(O)CC=C(C)C)C |
Number of atoms | 56 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 613315 |
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 | 0:04:00 (hh:mm:ss) |
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