Molecule Type | heteromolecule |
Residue Name (RNME) | XDYA |
Formula | C11H16O8 |
IUPAC InChI Key | GSLHWELOFRNCTI-OKZKDYFGSA-N |
IUPAC InChI | InChI=1S/C11H16O8/c12-3-6-7(13)8(14)9(15)11(19-6)18-4-5-1-2-17-10(5)16/h1,6-9,11-15H,2-4H2/t6-,7+,8+,9-,11+/m0/s1 |
IUPAC Name | |
Common Name | (2-Oxo-2,5-dihydro-3-furanyl)methylhexopyranoside |
Canonical SMILES (Daylight) | OC[C@@H]1O[C@@H](OCC2=CCOC2=O)[C@H]([C@@H]([C@@H]1O)O)O |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 335572 |
ChemSpider ID | 344958 |
ChEMBL ID | 1977040 |
Visibility | Public |
Molecule Tags |
Generating ...
Generating ...
Generating ...
No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
Click table to toggle details.
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 day, 4:36:05 (hh:mm:ss) |
Access to this feature is currently restricted
The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
Access to this feature is currently restricted