Molecule Type | sugar |
Residue Name (RNME) | 1ZA4 |
Formula | C18H38N3O13 |
IUPAC InChI Key | CBMHHYZXSMNJFY-MLWGOBBHSA-N |
IUPAC InChI | InChI=1S/C18H42N3O13/c19-6(5-32-16-9(4-24)33-17(30)11(21)14(16)29)12(27)15(8(26)3-23)34-18(31)10(20)13(28)7(25)1-2-22/h6-18,22-31H,1-5H2,19-21H3/t6-,7+,8+,9+,10-,11-,12+,13-,14+,15+,16+,17+,18-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OCC[C@H]([C@@H]([C@@H]([C@H](O[C@@H]([C@@H]([C@H](CO[C@@H]1[C@@H](CO)O[C@H]([C@H]([C@H]1O)[NH3])O)[NH3])O)[C@@H](CO)O)O)[NH3])O)O |
Number of atoms | 72 |
Net Charge | 3 |
Forcefield | multiple |
Molecule ID | 341360 |
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 | 0:08:21 (hh:mm:ss) |
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