Molecule Type | heteromolecule |
Residue Name (RNME) | 17N1 |
Formula | C6H14N2O2 |
IUPAC InChI Key | KDXKERNSBIXSRK-RXMQYKEDSA-N |
IUPAC InChI | InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m1/s1 |
IUPAC Name | (2R)-2,6-diaminohexanoic acid |
Common Name | D-Lysine |
Canonical SMILES (Daylight) | NCCCC[C@H](C(=O)O)N |
Number of atoms | 24 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1769315 |
ChemSpider ID | 51793 |
ChEMBL ID | 319497 |
PDB hetId | DLY |
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 | 2:44:28 (hh:mm:ss) |
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