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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 | Template |
Total Processing Time | NA (hh:mm:ss) |
Molecule Type | sugar |
Residue Name (RNME) | WGSF |
Formula | 15C16N2O10C8NO5 |
IUPAC InChI Key | AKXNHTCHEQPDMN-QEAXCIHUSA-N |
IUPAC InChI | InChI=1S/15C16H28N2O10.33C8H15NO5/c15*1-6(21)17-8-5-26-10(4-20)15(12(8)23)28-16-11(18-7(2)22)14(25)13(24)9(3-19)27-16;33*1-4(11)9-5-3-14-6(2-10)8(13)7(5)12/h15*8-16,19-20,23-25H,3-5H2,1-2H3,(H,17,21)(H,18,22);33*5-8,10,12-13H,2-3H2,1H3,(H,9,11)/t15*8-,9+,10+,11+,12+,13+,14+,15+,16-;33*5-,6+,7+,8+/m000000000000000000000000000000000000000000000000/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC[C@H]1OC[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O)NC(=O)C.OC[C@H]1OC[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O)NC(=O)C.OC[C@H]1OC[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O)NC(=O)C.OC[C@H]1OC[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O)NC(=O)C.OC[C@H]1OC[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O)NC(=O)C.OC[C@H]1OC[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O)NC(=O)C.OC[C@H]1OC[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O)NC(=O)C.OC[C@H]1OC[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O)NC(=O)C.OC[C@H]1OC[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O)NC(=O)C.OC[C@H]1OC[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O)NC(=O)C.OC[C@H]1OC[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O)NC(=O)C.OC[C@H]1OC[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O)NC(=O)C.OC[C@H]1OC[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O)NC(=O)C.OC[C@H]1OC[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O)NC(=O)C.OC[C@H]1OC[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O)NC(=O)C.OC[C@H]1OC[C@@H]([C@H]([C@@H]1O)O)NC(=O)C.OC[C@H]1OC[C@@H]([C@H]([C@@H]1O)O)NC(=O)C.OC[C@H]1OC[C@@H]([C@H]([C@@H]1O)O)NC(=O)C.OC[C@H]1OC[C@@H]([C@H]([C@@H]1O)O)NC(=O)C.OC[C@H]1OC[C@@H]([C@H]([C@@H]1O)O)NC(=O)C.OC[C@H]1OC[C@@H]([C@H]([C@@H]1O)O)NC(=O)C.OC[C@H]1OC[C@@H]([C@H]([C@@H]1O)O)NC(=O)C.OC[C@H]1OC[C@@H]([C@H]([C@@H]1O)O)NC(=O)C.OC[C@H]1OC[C@@H]([C@H]([C@@H]1O)O)NC(=O)C.OC[C@H]1OC[C@@H]([C@H]([C@@H]1O)O)NC(=O)C.OC[C@H]1OC[C@@H]([C@H]([C@@H]1O)O)NC(=O)C.OC[C@H]1OC[C@@H]([C@H]([C@@H]1O)O)NC(=O)C.OC[C@H]1OC[C@@H]([C@H]([C@@H]1O)O)NC(=O)C.OC[C@H]1OC[C@@H]([C@H]([C@@H]1O)O)NC(=O)C.OC[C@H]1OC[C@@H]([C@H]([C@@H]1O)O)NC(=O)C.OC[C@H]1OC[C@@H]([C@H]([C@@H]1O)O)NC(=O)C.OC[C@H]1OC[C@@H]([C@H]([C@@H]1O)O)NC(=O)C.OC[C@H]1OC[C@@H]([C@H]([C@@H]1O)O)NC(=O)C.OC[C@H]1OC[C@@H]([C@H]([C@@H]1O)O)NC(=O)C.OC[C@H]1OC[C@@H]([C@H]([C@@H]1O)O)NC(=O)C.OC[C@H]1OC[C@@H]([C@H]([C@@H]1O)O)NC(=O)C.OC[C@H]1OC[C@@H]([C@H]([C@@H]1O)O)NC(=O)C.OC[C@H]1OC[C@@H]([C@H]([C@@H]1O)O)NC(=O)C.OC[C@H]1OC[C@@H]([C@H]([C@@H]1O)O)NC(=O)C.OC[C@H]1OC[C@@H]([C@H]([C@@H]1O)O)NC(=O)C.OC[C@H]1OC[C@@H]([C@H]([C@@H]1O)O)NC(=O)C.OC[C@H]1OC[C@@H]([C@H]([C@@H]1O)O)NC(=O)C.OC[C@H]1OC[C@@H]([C@H]([C@@H]1O)O)NC(=O)C.OC[C@H]1OC[C@@H]([C@H]([C@@H]1O)O)NC(=O)C.OC[C@H]1OC[C@@H]([C@H]([C@@H]1O)O)NC(=O)C.OC[C@H]1OC[C@@H]([C@H]([C@@H]1O)O)NC(=O)C.OC[C@H]1OC[C@@H]([C@H]([C@@H]1O)O)NC(=O)C.OC[C@H]1OC[C@@H]([C@H]([C@@H]1O)O)NC(=O)C |
Number of atoms | 882 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 569326 |
Visibility | Public |
Molecule Tags |
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