Molecule Type | sugar |
Residue Name (RNME) | _IDV |
Formula | C12H22O11 |
IUPAC InChI Key | NBGXQZRRLOGAJF-HFZVAGMNSA-N |
IUPAC InChI | InChI=1S/C12H22O11/c13-1-5-6(16)7(17)8(18)11(22-5)23-9-4(15)2-21-12(20,3-14)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6-,7+,8-,9-,10+,11-,12-/m1/s1 |
IUPAC Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-2,3,5-trihydroxy-2-(hydroxymethyl)oxan-4-yl]oxyoxane-3,4,5-triol |
Common Name | 4-O-alpha-D-Glucopyranosyl-beta-D-fructopyranose |
Canonical SMILES (Daylight) | OC[C@H]1O[C@H](O[C@@H]2[C@H](O)CO[C@]([C@H]2O)(O)CO)[C@@H]([C@H]([C@@H]1O)O)O |
Number of atoms | 45 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 499 |
ChemSpider ID | 9338763 |
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 | 1:48:39 (hh:mm:ss) |
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