Molecule Type | heteromolecule |
Residue Name (RNME) | 6ZAQ |
Formula | C7H14N2O2 |
IUPAC InChI Key | DVPBKERVGSPYIZ-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C7H14N2O2/c1-5(10)9-7(2,3)6(11)8-4/h1-4H3,(H,8,11)(H,9,10) |
IUPAC Name | 2-acetamido-N,2-dimethylpropanamide |
Common Name | N~2~-Acetyl-N,2-dimethylalaninamide |
Canonical SMILES (Daylight) | CNC(=O)C(NC(=O)C)(C)C |
Number of atoms | 25 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 274657 |
ChemSpider ID | 8233330 |
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 | 6:04:39 (hh:mm:ss) |
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