Molecule Type | sugar |
Residue Name (RNME) | TNTL |
Formula | C14H27NO11 |
IUPAC InChI Key | SORQMISDUNIBEP-XBZUWGCLSA-N |
IUPAC InChI | InChI=1S/C14H27NO11/c1-4(17)15-7-10(21)9(20)6(2-16)25-14(7)26-11-8(19)5(18)3-24-12(11)13(22)23/h4-23H,2-3H2,1H3/t4-,5+,6-,7-,8-,9-,10-,11+,12+,14+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC[C@H]1O[C@@H](O[C@@H]2[C@H](OC[C@@H]([C@H]2O)O)C(O)O)[C@@H]([C@H]([C@@H]1O)O)N[C@H](O)C |
Number of atoms | 53 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 27831 |
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 | 0:15:19 (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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