Molecule Type | heteromolecule |
Residue Name (RNME) | 3HON |
Formula | C19H28N2O11 |
IUPAC InChI Key | PCMPFUGGUJZAEQ-GVKWKPPSSA-N |
IUPAC InChI | InChI=1S/C19H28N2O11/c1-6-16(12(25)8(5-30-6)20-7(2)22)31-19-15(28)13(26)14(27)17(32-19)18(29)21-11-9(23)3-4-10(11)24/h6,8,12-17,19,23,25-28H,3-5H2,1-2H3,(H,20,22)(H,21,29)/t6-,8-,12-,13+,14-,15+,16+,17+,19-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CC(=O)N[C@H]1CO[C@H]([C@H]([C@H]1O)O[C@H]1O[C@@H](C(=O)NC2=C(O)CCC2=O)[C@H]([C@H]([C@H]1O)O)O)C |
Number of atoms | 60 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 250597 |
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 | 0:03:05 (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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