Molecule Type | heteromolecule |
Residue Name (RNME) | 6ZQY |
Formula | C46H78O31 |
IUPAC InChI Key | HWWIWMCAJJFYIJ-FUWKLLJOSA-N |
IUPAC InChI | InChI=1S/C46H78O31/c1-12-13(2)40-64-16(5-47)33(12)71-41-23(54)14(3)34(17(6-48)65-41)72-43-29(60)26(57)37(20(9-51)67-43)75-42-24(55)15(4)35(18(7-49)66-42)73-44-30(61)27(58)38(21(10-52)68-44)76-46-32(63)28(59)39(22(11-53)70-46)77-45-31(62)25(56)36(74-40)19(8-50)69-45/h12-63H,5-11H2,1-4H3/t12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33+,34+,35+,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@H](O[C@H](O[C@@H]4[C@H](O[C@H](O[C@@H]5[C@H](O[C@H](O[C@H]1[C@@H]([C@H]2C)C)[C@H](O)[C@H]5C)CO)[C@H](O)[C@H]4O)CO)[C@H](O)[C@H]3C)CO |
Number of atoms | 155 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 763313 |
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 | 0:18:05 (hh:mm:ss) |
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