Molecule Type | amino acid |
Residue Name (RNME) | 19AY |
Formula | C8H14N2O4 |
IUPAC InChI Key | MJZMSEWWBGCBFM-WHFBIAKZSA-N |
IUPAC InChI | InChI=1S/C8H14N2O4/c1-4(9-6(3)11)7(12)10-5(2)8(13)14/h4-5H,1-3H3,(H,9,11)(H,10,12)(H,13,14)/t4-,5-/m0/s1 |
IUPAC Name | (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoic acid |
Common Name | N-Acetyl-L-alanyl-L-alanine |
Canonical SMILES (Daylight) | CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)C |
Number of atoms | 28 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 542284 |
ChemSpider ID | 4589743 |
ChEMBL ID | 2372592 |
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 | 2 days, 21:49:37 (hh:mm:ss) |
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