Molecule Type | heteromolecule |
Residue Name (RNME) | 5PNE |
Formula | C8H12N2O5 |
IUPAC InChI Key | OHDMDPKNKIIBFQ-NJGYIYPDSA-N |
IUPAC InChI | InChI=1S/C8H14N2O5/c1-4(9-5(2)12)7(13)10-6(3-11)8(14)15/h4,6,11H,3H2,1-2H3,(H,9,12)(H,10,13)(H,14,15)/t4-,6-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)C)C |
Number of atoms | 27 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1213813 |
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 | 4:56:09 (hh:mm:ss) |
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