Molecule Type | heteromolecule |
Residue Name (RNME) | SDUJ |
Formula | C8H18N3O3 |
IUPAC InChI Key | KDULUKAKDBNMGJ-JKUQZMGJSA-N |
IUPAC InChI | InChI=1S/C8H18N3O3/c1-4(7(13)10-3)11-8(14)6(9)5(2)12/h4-6,12H,1-3,9H3,(H,10,13)(H,11,14)/t4-,5+,6-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CNC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)[NH3+])C |
Number of atoms | 32 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 1193121 |
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 | 5:50:04 (hh:mm:ss) |
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