| Molecule Type | heteromolecule |
| Residue Name (RNME) | T464 |
| Formula | C10H11N3O2 |
| IUPAC InChI Key | NNIHBHMVMMSNKB-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C10H13N3O2/c1-3-15-10(14)7-4-5-9-8(6-7)11-12-13(9)2/h4-5,12H,3,6H2,1-2H3 |
| IUPAC Name | |
| Common Name | Ethyl1-methyl-1H-benzotriazole-5-carboxylate |
| Canonical SMILES (Daylight) | CCOC(=O)C1=CC=c2c(C1)n[nH]n2C |
| Number of atoms | 26 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 3973 |
| ChemSpider ID | 2102239 |
| 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 | 10:44:16 (hh:mm:ss) |
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This project is supported by the Australian Research Data Commons (ARDC). The ARDC is enabled by NCRIS.
