Molecule Type | sugar |
Residue Name (RNME) | KRAH |
Formula | C22H37N3O15 |
IUPAC InChI Key | AYTDWTAPZRIMAX-LOMOEXIOSA-N |
IUPAC InChI | InChI=1S/C22H38N3O15/c1-8(28)24-14-11(30)3-22(21(35)36,40-19(14)16(32)12(31)5-27)38-7-13-17(33)18(34)15(25-9(2)29)20(39-13)37-6-10(23)4-26/h4,10-20,27,30-34H,3,5-7H2,1-2,23H3,(H,24,28)(H,25,29)(H,35,36)/t10-,11+,12-,13-,14-,15-,16-,17+,18-,19-,20+,22-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC[C@H]([C@H]([C@@H]1O[C@](OC[C@H]2O[C@H](OC[C@@H](C=O)[NH3])[C@@H]([C@H]([C@H]2O)O)NC(=O)C)(C[C@@H]([C@H]1NC(=O)C)O)C(=O)O)O)O |
Number of atoms | 77 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 35000 |
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 | 0:14:27 (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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