Molecule Type | heteromolecule |
Residue Name (RNME) | 5W13 |
Formula | C9H17N3O4 |
IUPAC InChI Key | MTCUHGQMYVSIQC-FSPLSTOPSA-N |
IUPAC InChI | InChI=1S/C9H17N3O4/c1-5(8(15)10-3)11-9(16)7(4-13)12-6(2)14/h5,7,13H,4H2,1-3H3,(H,10,15)(H,11,16)(H,12,14)/t5-,7-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC[C@@H](C(=O)N[C@H](C(=O)NC)C)NC(=O)C |
Number of atoms | 33 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1191544 |
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 | 5:22:08 (hh:mm:ss) |
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