Molecule Type | sugar |
Residue Name (RNME) | C081 |
Formula | C20H30N3O13 |
IUPAC InChI Key | SGZPAQFGILROHG-WOOCHPMGSA-N |
IUPAC InChI | InChI=1S/C20H31N3O13/c24-4-9-13(26)15(28)11(19(32)35-9)21-8-3-6(1-2-7(8)18(31)23-34)17(30)22-12-16(29)14(27)10(5-25)36-20(12)33/h1-2,6,9-16,19-21,24-29,32-34H,3-5H2,(H,22,30)(H,23,31)/t6-,9+,10+,11-,12+,13+,14-,15-,16+,19-,20+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC[C@H]1[C@H](O)[C@H](O)[C@H]([C@@H](O1)O)NC1=C(C(=O)NO)C=C[C@H](C1)C(=O)N[C@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1O |
Number of atoms | 66 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 714604 |
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 | 1:32:02 (hh:mm:ss) |
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