| Molecule Type | heteromolecule |
| Residue Name (RNME) | M5VR |
| Formula | C14H25N5O5S |
| IUPAC InChI Key | MQHOGOHUZAVDEN-UWVGGRQHSA-N |
| IUPAC InChI | InChI=1S/C14H25N5O5S/c1-25-5-4-10(19-13(23)7-17-12(22)6-15)14(24)18-9(8-20)2-3-11(16)21/h8-10H,2-7,15H2,1H3,(H2,16,21)(H,17,22)(H,18,24)(H,19,23)/t9-,10-/m0/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | CSCC[C@@H](C(=O)N[C@@H](CCC(=O)N)C=O)NC(=O)CNC(=O)CN |
| Number of atoms | 50 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 1824558 |
| 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 | 2:56:10 (hh:mm:ss) |
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