| Molecule Type | heteromolecule |
| Residue Name (RNME) | 161X |
| Formula | C8H8N4O3 |
| IUPAC InChI Key | NTCYFUKGWYZZQQ-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C8H8N4O3/c1-3-4(8(13)14-2)5(9)6-7(10-3)12-15-11-6/h9H2,1-2H3 |
| IUPAC Name | methyl 7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-e]pyridine-6-carboxylate |
| Common Name | Methyl7-amino-5-methyl[1,2,5]oxadiazolo[3,4-b]pyridine-6-carboxylate |
| Canonical SMILES (Daylight) | COC(=O)C1=C(N)C2=NON=[C]2=[N]=C1C |
| Number of atoms | 23 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 62436 |
| ChemSpider ID | 840006 |
| ChEMBL ID | 1601697 |
| Visibility | Public |
| Molecule Tags |
Generating ...
Generating ...
Generating ...
No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
Click table to toggle details.
| 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 days, 12:46:39 (hh:mm:ss) |
Access to this feature is currently restricted
For queries regarding the ATB, please contact: 
This project is supported by the Australian Research Data Commons (ARDC). The ARDC is enabled by NCRIS.
