| Molecule Type | amino acid |
| Residue Name (RNME) | U0A5 |
| Formula | C8H13O2 |
| IUPAC InChI Key | SFNZAHNJPXQVAG-SSDOTTSWSA-N |
| IUPAC InChI | InChI=1S/C8H16O2/c1-8(2,3)5-4-7(10)6-9/h6-7,10H,4-5H2,1-3H3/t7-/m1/s1 |
| IUPAC Name | 5,5-dimethyl-2-oxohexanal |
| Common Name | 5,5-Dimethyl-2-oxohexanal |
| Canonical SMILES (Daylight) | O=CC(=O)CCC(C)(C)C |
| Number of atoms | 23 |
| Net Charge | -1 |
| Forcefield | multiple |
| Molecule ID | 275029 |
| ChemSpider ID | 11539959 |
| 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 | 4:56:00 (hh:mm:ss) |
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