Molecule Type | heteromolecule |
Residue Name (RNME) | BGS |
Formula | C8H16O7S |
IUPAC InChI Key | OFMOVPVQFRZDRQ-CBQIKETKSA-N |
IUPAC InChI | InChI=1S/C8H16O7S/c1-2-16(13,14)8-7(12)6(11)5(10)4(3-9)15-8/h4-12H,2-3H2,1H3/t4-,5-,6+,7-,8+/m1/s1 |
IUPAC Name | |
Common Name | (1S)-1,5-Anhydro-1-(ethylsulfonyl)-D-glucitol |
Canonical SMILES (Daylight) | OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)S(=O)(=O)CC |
Number of atoms | 32 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 13888 |
ChemSpider ID | 25056609 |
PDB hetId | BGS |
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 | 14:29:09 (hh:mm:ss) |
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