| Molecule Type | amino acid |
| Residue Name (RNME) | IB8D |
| Formula | C14H24N4O5 |
| IUPAC InChI Key | NBSLTVXYYDDCNO-HLFFCZDVSA-N |
| IUPAC InChI | InChI=1S/C14H24N4O5/c1-7(12(21)15-4)17-13(22)11-5-10(20)6-18(11)14(23)8(2)16-9(3)19/h7-8,10-11,20H,5-6H2,1-4H3,(H,15,21)(H,16,19)(H,17,22)/t7-,8-,10+,11-/m0/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | CNC(=O)[C@@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](NC(=O)C)C)O)C |
| Number of atoms | 47 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 721791 |
| 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 | 2:40:04 (hh:mm:ss) |
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