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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 | heteromolecule |
Residue Name (RNME) | G0YT |
Formula | C180H290N46O90 |
IUPAC InChI Key | GLCHUYIJJHYLAN-OHEHVVDSSA-N |
IUPAC InChI | None |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H]([C@@H]([C@H]3O[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CCC[C@H](C(=O)O)N)NC(=O)[C@@H](CCC(=O)N)NC(=O)[C@@H](C)NC(=O)[C@@H](C)O[C@H]3[C@H](NC(=O)C)[C@H](O[C@H]4[C@H](O[C@H](O[C@H]5[C@H](O[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NC(=O)CC[C@H](NC(=O)[C@H](NC(=O)[C@@H](O[C@@H]6[C@H]([C@H](O[C@@H]1[C@H]([C@@H]2NC(=O)C)O)O[C@H](CO)[C@H]6O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1NC(=O)C)O)O)NC(=O)C)C)C)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O)C)C)CCC[C@H](C(=O)O)N)C)C)CCC[C@@H](C(=O)O)N)CCC(=O)N)C)C)[C@@H](NC(=O)C)[C@@H](O[C@@H]5CO)O)[C@H]([C@@H]4O)NC(=O)C)CO)O[C@H]([C@@H]3O[C@@H]1O[C@@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O)O)CO)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)C)CCC[C@@H](C(=O)O)N)NC(=O)C)O |
Number of atoms | 606 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 336050 |
Visibility | Public |
Molecule Tags |
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No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
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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.