Molecule Type | sugar |
Residue Name (RNME) | _IE0 |
Formula | C6H12O6 |
IUPAC InChI Key | LKDRXBCSQODPBY-ZXXMMSQZSA-N |
IUPAC InChI | InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6+/m1/s1 |
IUPAC Name | (2S,3S,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol |
Common Name | alpha-D-Fructopyranose |
Canonical SMILES (Daylight) | OC[C@]1(O)OC[C@H]([C@H]([C@@H]1O)O)O |
Number of atoms | 24 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 504 |
ChemSpider ID | 389447 |
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 | 11:14:53 (hh:mm:ss) |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
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