| Molecule Type | heteromolecule |
| Residue Name (RNME) | HC32 |
| Formula | C14H10N3O4 |
| IUPAC InChI Key | TXDIHALVWUIBDM-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C14H11N3O4/c18-7-16-10-2-1-5-15-13(10)17(14(16)19)9-3-4-11-12(6-9)21-8-20-11/h1-6,18H,7-8H2 |
| IUPAC Name | 3-(1,3-benzodioxol-5-yl)-1-(hydroxymethyl)imidazo[5,4-b]pyridin-2-one |
| Common Name | 3-(1,3-Benzodioxol-5-yl)-1-(hydroxymethyl)-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one |
| Canonical SMILES (Daylight) | c1cnc2n(c(=O)n(c2c1)CO)c1ccc2OCOc2c1 |
| Number of atoms | 31 |
| Net Charge | -1 |
| Forcefield | multiple |
| Molecule ID | 224504 |
| ChemSpider ID | 15345181 |
| 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 | NA (hh:mm:ss) |
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