| Molecule Type | heteromolecule |
| Residue Name (RNME) | 8F5B |
| Formula | C14H23N4O6 |
| IUPAC InChI Key | VTZOIZVQXNQGRW-GHCJXIJMSA-N |
| IUPAC InChI | InChI=1S/C14H24N4O6/c1-6(14(23)24)10(13(22)17-7(2)11(20)15-5)18-12(21)8(3)16-9(4)19/h6-8,10H,1-5H3,(H,15,20)(H,16,19)(H,17,22)(H,18,21)(H,23,24)/t6-,7-,8-,10-/m0/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | CNC(=O)[C@@H](NC(=O)[C@H]([C@@H](C(=O)O)C)NC(=O)[C@@H](NC(=O)C)C)C |
| Number of atoms | 47 |
| Net Charge | -1 |
| Forcefield | multiple |
| Molecule ID | 1210511 |
| 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 | 0:57:00 (hh:mm:ss) |
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