Molecule Type | heteromolecule |
Residue Name (RNME) | 7ZCE |
Formula | C11H18O4 |
IUPAC InChI Key | SIUONRCEQSWEOO-JMJZKYOTSA-N |
IUPAC InChI | InChI=1S/C11H18O4/c1-4-7-13-11-6-5-10(8(2)14-11)15-9(3)12/h5-6,8,10-11H,4,7H2,1-3H3/t8-,10+,11+/m0/s1 |
IUPAC Name | |
Common Name | (2S,3R,6R)-2-Methyl-6-propoxy-3,6-dihydro-2H-pyran-3-ylacetate |
Canonical SMILES (Daylight) | CCCO[C@H]1C=C[C@H]([C@@H](O1)C)OC(=O)C |
Number of atoms | 33 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 249480 |
ChemSpider ID | 26376754 |
ChEMBL ID | 1641652 |
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 | 12:39:33 (hh:mm:ss) |
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