| Molecule Type | heteromolecule |
| Residue Name (RNME) | MCR7 |
| Formula | C7H11NO6P2 |
| IUPAC InChI Key | HPNLGXMHUDHXRN-SSDOTTSWSA-N |
| IUPAC InChI | InChI=1S/C7H12NO6P2/c9-15(10,11)5-7(16(12,13)14)6-3-1-2-4-8-6/h1-2,4,7H,3,5H2,(H2,9,10,11)(H2,12,13,14)/t7-/m1/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | OP(=O)(C[C@@H](P(=O)(O)O)[C]1=CC=CC=[N]=1)O |
| Number of atoms | 27 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 113389 |
| ChEMBL ID | 54124 |
| 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 | 11:37:13 (hh:mm:ss) |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
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This project is supported by the Australian Research Data Commons (ARDC). The ARDC is enabled by NCRIS.
