| Molecule Type | heteromolecule |
| Residue Name (RNME) | R5DW |
| Formula | C8H8O9 |
| IUPAC InChI Key | UFOIOXZLTXNHQH-GNSDDBTRSA-N |
| IUPAC InChI | InChI=1S/C8H8O9/c9-5(10)1-2(6(11)12)4(8(15)16)17-3(1)7(13)14/h1-4H,(H,9,10)(H,11,12)(H,13,14)(H,15,16)/t1-,2+,3-,4+ |
| IUPAC Name | (2S,3S,4R,5R)-oxolane-2,3,4,5-tetracarboxylic acid |
| Common Name | Tetrahydrofuran-2r,3t,4t,5c-tetracarboxylicacid |
| Canonical SMILES (Daylight) | OC(=O)[C@@H]1O[C@@H]([C@H]([C@H]1C(=O)O)C(=O)O)C(=O)O |
| Number of atoms | 25 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 92472 |
| ChemSpider ID | 10043561 |
| ChEMBL ID | 1701934 |
| 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 | 21:56:34 (hh:mm:ss) |
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