| Molecule Type | heteromolecule |
| Residue Name (RNME) | UAHP |
| Formula | C12H15NO19S3 |
| IUPAC InChI Key | NCJYAHAHAKJGBS-AJUOHZMZSA-N |
| IUPAC InChI | InChI=1S/C12H21NO19S3/c14-3-1-4(10(16)17)30-12(8(3)32-35(25,26)27)31-9-5(2-28-34(22,23)24)29-11(18)6(7(9)15)13-33(19,20)21/h1,3,5-9,11-15,18-21H,2H2,(H,16,17)(H,22,23,24)(H,25,26,27)/t3-,5-,6-,7-,8-,9-,11+,12-/m1/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | O[C@H]1O[C@H](COS(=O)(=O)[O-])[C@H]([C@@H]([C@H]1NS(O)(O)[O-])O)O[C@H]1OC(=C[C@H]([C@H]1O[S@](=O)(=[O-])O)O)C(=O)[O-] |
| Number of atoms | 50 |
| Net Charge | -4 |
| Forcefield | multiple |
| Molecule ID | 458750 |
| 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, 18:07:12 (hh:mm:ss) |
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This project is supported by the Australian Research Data Commons (ARDC). The ARDC is enabled by NCRIS.
