Molecule Type | sugar |
Residue Name (RNME) | VLS8 |
Formula | C24H42O20 |
IUPAC InChI Key | CHHNHHZTLJVNMU-MPRGDVLRSA-N |
IUPAC InChI | InChI=1S/C24H42O20/c25-1-9-14(30)15(31)13(41-9)5-38-23(20(36)17(33)11(3-27)43-23)7-40-24(21(37)18(34)12(4-28)44-24)8-39-22(6-29)19(35)16(32)10(2-26)42-22/h9-21,25-37H,1-8H2/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22-,23-,24-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC[C@H]1O[C@@H]([C@H]([C@@H]1O)O)CO[C@]1(CO[C@]2(CO[C@]3(CO)O[C@@H]([C@H]([C@@H]3O)O)CO)O[C@@H]([C@H]([C@@H]2O)O)CO)O[C@@H]([C@H]([C@@H]1O)O)CO |
Number of atoms | 86 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 369718 |
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 | 0:06:05 (hh:mm:ss) |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
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