Molecule Type | heteromolecule |
Residue Name (RNME) | Z2O6 |
Formula | C13H13NO5 |
IUPAC InChI Key | UGCBVSDSTGUPBC-JTQLQIEISA-N |
IUPAC InChI | InChI=1S/C13H13NO5/c15-11(18-8-9-4-2-1-3-5-9)7-6-10-12(16)19-13(17)14-10/h1-5,10H,6-8H2,(H,14,17)/t10-/m0/s1 |
IUPAC Name | phenylmethyl 3-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]propanoate |
Common Name | Benzyl3-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]propanoate |
Canonical SMILES (Daylight) | N1C(=O)OC(=O)[C@@H]1CCC(=O)OCc1ccccc1 |
Number of atoms | 32 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 303896 |
ChemSpider ID | 7989644 |
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 | 1 day, 9:56:42 (hh:mm:ss) |
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