| Molecule Type | amino acid |
| Residue Name (RNME) | ala |
| Formula | C3H7NO |
| IUPAC InChI Key | QPMCUNAXNMSGTK-VKHMYHEASA-N |
| IUPAC InChI | InChI=1S/C3H7NO/c1-3(4)2-5/h2-3H,4H2,1H3/t3-/m0/s1 |
| IUPAC Name | (2S)-2-aminopropanal |
| Common Name | (2S)-2-Aminopropanal |
| Canonical SMILES (Daylight) | C[C@@H](C=O)N |
| Number of atoms | 12 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 1476 |
| ChemSpider ID | 395207 |
| PDB hetId | 5XU |
| 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 | 3 days, 14:58:03 (hh:mm:ss) |
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