Molecule Type | heteromolecule |
Residue Name (RNME) | HAV |
Formula | C5H13N2O2 |
IUPAC InChI Key | NQGFYISKRUJKTC-SCSAIBSYSA-N |
IUPAC InChI | InChI=1S/C5H13N2O2/c1-3(2)4(6)5(8)7-9/h3-4,9H,1-2,6H3,(H,7,8)/t4-/m1/s1 |
IUPAC Name | [(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]azanium |
Common Name | (2R)-1-(Hydroxyamino)-3-methyl-1-oxo-2-butanaminium |
Canonical SMILES (Daylight) | ONC(=O)[C@@H](C(C)C)[NH3+] |
Number of atoms | 22 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 12477 |
ChemSpider ID | 5423882 |
PDB hetId | HAV |
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, 15:59:08 (hh:mm:ss) |
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