| Molecule Type | heteromolecule |
| Residue Name (RNME) | ORPX |
| Formula | C13H22N4O6 |
| IUPAC InChI Key | DFRSMLTYXUADOY-ZKWXMUAHSA-N |
| IUPAC InChI | InChI=1S/C13H22N4O6/c1-6(11(21)14-4)16-13(23)9(5-10(19)20)17-12(22)7(2)15-8(3)18/h6-7,9H,5H2,1-4H3,(H,14,21)(H,15,18)(H,16,23)(H,17,22)(H,19,20)/t6-,7-,9-/m0/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NC)CC(=O)O)C |
| Number of atoms | 45 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 1206253 |
| 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 | 3:54:02 (hh:mm:ss) |
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