| Molecule Type | lipid |
| Residue Name (RNME) | CPHB |
| Formula | C8H20NO9P2 |
| IUPAC InChI Key | ZVRVUSYNARQONQ-HTQZYQBOSA-N |
| IUPAC InChI | InChI=1S/C8H22NO9P2/c1-3-16-20(13,14)18-6-8(15-4-7(2)9)5-17-19(10,11)12/h7-8H,3-6H2,1-2,9H3,(H,13,14)(H2,10,11,12)/t7-,8-/m1/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | CCO[P@](=O)(OC[C@@H](COP(=O)(O)O)OC[C@H]([NH3])C)O |
| Number of atoms | 40 |
| Net Charge | -1 |
| Forcefield | multiple |
| Molecule ID | 303909 |
| 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, 21:54:42 (hh:mm:ss) |
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This project is supported by the Australian Research Data Commons (ARDC). The ARDC is enabled by NCRIS.
