Molecule Type | sugar |
Residue Name (RNME) | N7SL |
Formula | C25H42O21 |
IUPAC InChI Key | LFFQNKFIEIYIKL-YQKDOXRNSA-N |
IUPAC InChI | InChI=1S/C25H42O21/c26-6-1-39-22(17(33)11(6)27)44-8-3-41-24(19(35)13(8)29)46-10-5-42-25(20(36)15(10)31)45-9-4-40-23(18(34)14(9)30)43-7-2-38-21(37)16(32)12(7)28/h6-37H,1-5H2/t6-,7-,8+,9+,10-,11-,12-,13+,14+,15-,16-,17-,18+,19+,20-,21-,22+,23-,24-,25+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O[C@H]1[C@@H](OC[C@H]([C@H]1O)O[C@H]1OC[C@@H]([C@@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@H]([C@H]1O)O)O)O[C@H]1CO[C@@H]([C@H]([C@H]1O)O)O[C@@H]1CO[C@H]([C@@H]([C@@H]1O)O)O |
Number of atoms | 88 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 341349 |
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 | 0:14:30 (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