Molecule Type | sugar |
Residue Name (RNME) | 0O1F |
Formula | C30H52O26 |
IUPAC InChI Key | GCJQQUAYMFSMEH-OLDSTPFUSA-N |
IUPAC InChI | InChI=1S/C30H52O26/c31-1-11-16(37)22(43)27(7-36,53-11)49-9-29(24(45)18(39)13(3-33)55-29)51-10-30(25(46)19(40)14(4-34)56-30)50-8-28(23(44)17(38)12(2-32)54-28)48-5-15-20(41)21(42)26(47,6-35)52-15/h11-25,31-47H,1-10H2/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23+,24+,25+,26-,27-,28-,29-,30-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC[C@H]1O[C@]([C@H]([C@@H]1O)O)(OC[C@@]1(OC[C@H]2O[C@]([C@H]([C@@H]2O)O)(O)CO)O[C@@H]([C@H]([C@@H]1O)O)CO)CO[C@]1(CO[C@]2(CO)O[C@@H]([C@H]([C@@H]2O)O)CO)O[C@@H]([C@H]([C@@H]1O)O)CO |
Number of atoms | 108 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 369731 |
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 | 0:14:51 (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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