Molecule Type | heteromolecule |
Residue Name (RNME) | Z6UX |
Formula | C14H16N2O3 |
IUPAC InChI Key | JNZOTRXNSXXVGK-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C14H18N2O3/c1-4-19-14(18)13(9-17)16-10(2)15(3)11-7-5-6-8-12(11)16/h5-10,13H,4H2,1-3H3 |
IUPAC Name | |
Common Name | 2-(2,3-Dimethyl-1H-3,1-benzimidazol-3-ium-1-yl)-3-ethoxy-3-oxo-1-propen-1-olate |
Canonical SMILES (Daylight) | CCOC(=O)[C@@H](N1c2ccccc2N([C@@H]1C)C)C=O |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 335644 |
ChemSpider ID | 433450 |
ChEMBL ID | 1979044 |
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, 8:42:00 (hh:mm:ss) |
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