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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 | sugar |
Residue Name (RNME) | P7EM |
Formula | C460H664N62O278S8 |
IUPAC InChI Key | QRKLXBDOGLFUGK-ONJNUKAPSA-N |
IUPAC InChI | None |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC[C@H]1O[C@H]([C@H]([C@@H]([C@@H]1O)O[C@H]1O[C@H](C(=O)OCCSSCCNC(=O)CC[C@@H](C(=O)O)NC(=O)c2ccc(cc2)N(CC2=[N]=C3[C](=[N]=C2)=[N]=[C](=[N]=C3N)N)C)[C@H]([C@@H]([C@@H]1O)O)[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)[C@@H]1O[C@H](CO)[C@H]([C@H]([C@@H]1NC(=O)C)O[C@H]1O[C@H](C(=O)OCCSSCCNC(=O)CC[C@@H](C(=O)O)NC(=O)c2ccc(cc2)N(CC2=[N]=C3[C](=[N]=C2)=[N]=[C](=[N]=C3N)N)C)[C@H]([C@@H]([C@@H]1O)O)[C@@H]1O[C@@H](CO)[C@@H]([C@H]([C@H]1NC(=O)C)O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@H]([C@@H]1O)O)[C@H]1O[C@H](CO)[C@@H]([C@H]([C@@H]1NC(=O)C)O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@H]([C@@H]1O)O)[C@@H]1O[C@H](CO)[C@@H]([C@H]([C@H]1NC(=O)C)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@H]1O)O)[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1NC(=O)C)O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@H]([C@@H]1O)O)[C@H]1O[C@H](CO)[C@@H]([C@H]([C@@H]1NC(=O)C)O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@@H]1NC(=O)C)O[C@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O[C@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)[C@H]1O[C@@H](CO)[C@H]([C@@H]([C@@H]1NC(=O)C)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)[C@@H]1O[C@@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@H]([C@@H]1O)O)[C@@H]1O[C@H](CO)[C@@H]([C@H]([C@@H]1NC(=O)C)O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)NC(=O)C)[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1[C@H](O)[C@H](CO)O[C@@H]([C@H]1NC(=O)C)[C@@H]1[C@H](O[C@H]([C@@H]([C@@H]1O)O)O[C@H]1[C@H](O)[C@H](CO)O[C@@H]([C@H]1NC(=O)C)[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H]([C@H]1NC(=O)C)[C@@H]1[C@@H](O[C@@H]([C@H]([C@H]1O)O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]([C@@H]1NC(=O)C)[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)O[C@H]1[C@H](O)[C@H](CO)O[C@@H]([C@H]1NC(=O)C)[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@@H](O)[C@H](CO)O[C@@H]([C@H]1NC(=O)C)[C@H]1[C@@H](O[C@H]([C@@H]([C@@H]1O)O)O[C@H]1[C@H](O)[C@H](CO)O[C@H]([C@@H]1NC(=O)C)[C@@H]1[C@H](O[C@@H]([C@H]([C@H]1O)O)O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]([C@H]1NC(=O)C)[C@H]1[C@@H](O[C@H]([C@H]([C@@H]1O)O)O[C@H]1[C@@H](O)[C@H](CO)O[C@H]([C@@H]1NC(=O)C)[C@@H]1[C@H](O[C@@H]([C@H]([C@H]1O)O)O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]([C@H]1NC(=O)C)[C@H]1[C@H](O[C@H]([C@@H]([C@@H]1O)O)O[C@H]1[C@H](O)[C@H](CO)O[C@@H]([C@@H]1NC(=O)C)[C@H]1[C@@H](O[C@@H]([C@H]([C@H]1O)O)O[C@@H]1[C@@H](O)[C@H](CO)O[C@H]([C@H]1NC(=O)C)O)C(=O)O)C(=O)O)C(=O)OCCSSCCNC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)N(CC1=[N]=C2[C](=[N]=C1)=[N]=[C](=[N]=C2N)N)C)C(=O)O)C(=O)OCCSSCCNC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)N(CC1=[N]=C2[C](=[N]=C1)=[N]=[C](=[N]=C2N)N)C)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O |
Number of atoms | 1472 |
Net Charge | -22 |
Forcefield | multiple |
Molecule ID | 1086508 |
Visibility | Public |
Molecule Tags |
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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.