Molecule Type | amino acid |
Residue Name (RNME) | DNYK |
Formula | C14H22N4O5 |
IUPAC InChI Key | HINDLJLYVUUQFX-NRPADANISA-N |
IUPAC InChI | InChI=1S/C14H22N4O5/c1-7(12(21)15-4)17-13(22)10-5-6-11(20)18(10)14(23)8(2)16-9(3)19/h7-8,10H,5-6H2,1-4H3,(H,15,21)(H,16,19)(H,17,22)/t7-,8-,10-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CNC(=O)[C@@H](NC(=O)[C@@H]1CCC(=O)N1C(=O)[C@@H](NC(=O)C)C)C |
Number of atoms | 45 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 721646 |
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 | 1:52:07 (hh:mm:ss) |
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