| Molecule Type | heteromolecule |
| Residue Name (RNME) | VQDD |
| Formula | C10H14N4O3 |
| IUPAC InChI Key | IQKXAALBWFAFGA-PKPIPKONSA-N |
| IUPAC InChI | InChI=1S/C10H15N4O3/c1-6(15)4-14-5-11-8-7(14)9(16)13(3)10(17)12(8)2/h5-7,15H,4H2,1-3H3/t6-,7?/m0/s1 |
| IUPAC Name | 7-[(2S)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione |
| Common Name | 7-[(2S)-2-Hydroxypropyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione |
| Canonical SMILES (Daylight) | C[C@@H](CN1C=[N]=[C]2=C1C(=O)N(C)C(=O)N2C)O |
| Number of atoms | 31 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 176453 |
| ChemSpider ID | 139822 |
| ChEMBL ID | 290644 |
| 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 | 4 days, 0:19:10 (hh:mm:ss) |
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