| Molecule Type | heteromolecule |
| Residue Name (RNME) | AHS0 |
| Formula | C9H12NO6P2 |
| IUPAC InChI Key | JSCKYYFRVMHZES-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C9H16NO6P2/c11-17(12,13)9(18(14,15)16)7-10-6-8-4-2-1-3-5-8/h1-5,9H,6-7,10H2,(H2,11,12,13)(H2,14,15,16) |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | OP(=O)(C(P(=O)(O)O)C[NH2]Cc1ccccc1)O |
| Number of atoms | 30 |
| Net Charge | -3 |
| Forcefield | multiple |
| Molecule ID | 250825 |
| ChEMBL ID | 1765145 |
| 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 | 34 days, 22:59:59 (hh:mm:ss) |
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This project is supported by the Australian Research Data Commons (ARDC). The ARDC is enabled by NCRIS.
