| Molecule Type | heteromolecule |
| Residue Name (RNME) | S8KH |
| Formula | C10H13N5O2 |
| IUPAC InChI Key | NXYLIPCTLNEIRH-HIXXPVPXSA-N |
| IUPAC InChI | InChI=1S/C10H13N5O2/c11-9-8-10(13-5-12-9)15(6-14-8)3-1-2-7(17)4-16/h1-2,5-7,16-17H,3-4,11H2/b2-1+/t7-/m0/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | OC[C@H](/C=C/CN1C=[N]=[C]2=[C]1=[N]=[CH]=[N]=C2N)O |
| Number of atoms | 30 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 157025 |
| ChEMBL ID | 296107 |
| 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, 21:02:47 (hh:mm:ss) |
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This project is supported by the Australian Research Data Commons (ARDC). The ARDC is enabled by NCRIS.
