| Molecule Type | heteromolecule |
| Residue Name (RNME) | G7JR |
| Formula | C9H12N6O3 |
| IUPAC InChI Key | CHRCYSBERJOXTH-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C9H14N6O3/c1-4(2)17-9(16)6-5(3)15(14-11-6)8-7(10)12-18-13-8/h4-5,14H,1-3H3,(H2,10,12) |
| IUPAC Name | propan-2-yl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyltriazole-4-carboxylate |
| Common Name | Isopropyl1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-1H-1,2,3-triazole-4-carboxylate |
| Canonical SMILES (Daylight) | CC(OC(=O)[C]1=[N]=NN(C=1C)c1nonc1N)C |
| Number of atoms | 30 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 165681 |
| ChemSpider ID | 603098 |
| ChEMBL ID | 1447113 |
| 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 | 3:15:48 (hh:mm:ss) |
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