| Molecule Type | heteromolecule |
| Residue Name (RNME) | ITT0 |
| Formula | C10H24N6O2 |
| IUPAC InChI Key | XXPAJMWDFFLPQM-BQBZGAKWSA-N |
| IUPAC InChI | InChI=1S/C10H24N6O2/c1-6(8(17)14-2)16-9(18)7(11)4-3-5-15-10(12)13/h6-7,15H,3-5,12-13H2,1-2,11H3,(H,14,17)(H,16,18)/t6-,7-/m0/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | C[C@@H](C(=O)NC)NC(=O)[C@@H]([NH3+])CCCNC(=[NH2])[NH2+] |
| Number of atoms | 42 |
| Net Charge | 2 |
| Forcefield | multiple |
| Molecule ID | 1187010 |
| 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 | 1:48:12 (hh:mm:ss) |
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This project is supported by the Australian Research Data Commons (ARDC). The ARDC is enabled by NCRIS.
