Molecule Type | heteromolecule |
Residue Name (RNME) | KYTZ |
Formula | C20H38O11 |
IUPAC InChI Key | YLGXILFCIXHCMC-JOVUISTQSA-N |
IUPAC InChI | InChI=1S/C20H38O11/c1-21-9-11-13(23-3)15(24-4)18(27-7)20(30-11)31-14-12(10-22-2)29-19(28-8)17(26-6)16(14)25-5/h11-20H,9-10H2,1-8H3/t11-,12-,13-,14-,15+,16+,17-,18-,19-,20+/m1/s1 |
IUPAC Name | (2R,3R,4S,5R,6S)-3,4,5-trimethoxy-2-(methoxymethyl)-6-[(2R,3R,4S,5R,6R)-4,5,6-trimethoxy-2-(methoxymethyl)oxan-3-yl]oxyoxane |
Common Name | Methyl2,3,6-tri-O-methyl-4-O-(2,3,4,6-tetra-O-methyl-beta-D-glucopyranosyl)-beta-D-glucopyranoside |
Canonical SMILES (Daylight) | COC[C@H]1O[C@@H](O[C@@H]2[C@H](O[C@@H](OC)[C@H](OC)[C@H]2OC)COC)[C@H](OC)[C@@H](OC)[C@@H]1OC |
Number of atoms | 69 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 332779 |
ChemSpider ID | 2006240 |
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 | 0:09:34 (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