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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) | W2R7 |
Formula | C360H382N20O151 |
IUPAC InChI Key | JFSBARMZJHKKNK-YZCNGIJJSA-N |
IUPAC InChI | None |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC[C@@H]([C@@H]([C@H](c1ccc(c(c1N)O)O)O)C(=O)Nc1cc(ccc1O[C@@H]([C@@H](C1=C(O)CCC(=C1)C[C@H]([C@@H]([C@H](c1ccc(c(c1N)O)O)O)C(=O)Nc1cc(ccc1O[C@@H]([C@@H](C1=C(O)CCC(=C1)C[C@H]([C@@H]([C@H](c1ccc(c(c1N)O)O)O)C(=O)Nc1cc(ccc1O[C@@H]([C@@H](C1=C(O)CCC(=C1)C[C@H]([C@@H]([C@H](c1ccc(c(c1N)O)O)O)C(=O)Nc1cc(ccc1O[C@@H]([C@@H](C1=C(O)CCC(=C1)C[C@H]([C@@H]([C@H](c1ccc(c(c1N)O)O)O)C(=O)Nc1cc(ccc1O[C@@H]([C@@H](C1=C(O)CCC(=C1)C[C@H]([C@@H]([C@H](c1ccc(c(c1N)O)O)O)C(=O)O)CO)[C@H](CC(=O)O)/C=C/C(=O)O)CO)[C@@H]([C@H](CO)O)O)CO)[C@H](CC(=O)O)/C=C/C(=O)O)CO)[C@@H]([C@H](CO)O)O)CO)[C@H](CC(=O)O)/C=C/C(=O)O)CO)[C@@H]([C@H](CO)O)O)CO)[C@H](CC(=O)O)/C=C/C(=O)O)CO)[C@@H]([C@H](CO)O)O)CO)[C@H](CC(=O)O)/C=C/C(=O)O)CO)[C@@H]([C@H](CO)O)O)CC1=CC(=C(CC1)O)[C@H]([C@H](Oc1ccc(cc1NC(=O)[C@H]([C@H](c1ccc(c(c1N)O)O)O)[C@@H](CC1=CC(=C(CC1)O)[C@H]([C@H](Oc1ccc(cc1NC(=O)[C@H]([C@H](c1ccc(c(c1N)O)O)O)[C@@H](CC1=CC(=C(CC1)O)[C@H]([C@H](Oc1ccc(cc1NC(=O)[C@H]([C@H](c1ccc(c(c1N)O)O)O)[C@@H](CC1=CC(=C(CC1)O)[C@H]([C@H](Oc1ccc(cc1NC(=O)[C@H]([C@H](c1ccc(c(c1N)O)O)O)[C@@H](CC1=CC(=C(CC1)O)[C@H]([C@H](Oc1ccc(cc1N)[C@@H]([C@H](CO)O)O)CO)[C@H](CC(=O)O)/C=C/C(=O)O)CO)[C@@H]([C@H](CO)O)O)CO)[C@H](CC(=O)O)/C=C/C(=O)O)CO)[C@@H]([C@H](CO)O)O)CO)[C@H](CC(=O)O)/C=C/C(=O)O)CO)[C@@H]([C@H](CO)O)O)CO)[C@H](CC(=O)O)/C=C/C(=O)O)CO)[C@@H]([C@H](CO)O)O)CO)[C@H](CC(=O)O)/C=C/C(=O)O |
Number of atoms | 913 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 548330 |
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.