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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) | 0X6H |
Formula | C319H111O162 |
IUPAC InChI Key | FFJPZVIIHIRGJM-BFMFHEHPSA-N |
IUPAC InChI | None |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC(=O)[C@@H]1CC2=C3[C@@H](C(=O)O)[C@H](C(=O)O)C4=C5[C@H](C[C@@]67[C@@]8([C@]5(C5=C9C%10=C%11[C@]%12%13[C@]%14([C@]9([C@]9([C@]%15%16[C@H]5[C@@]4([C@@]3(O)[C@]34[C@]5([C@@]2([C@@](C1)(O)[C@H](C(=O)O)C1=C5[C@@]25C(=C%17C9=C9C%14=C%14[C@@]%18([C@]%13(O)C%13=C%19[C@@]%20%21C%22=C%23[C@@]%13([C@]%11(C%11=C%13[C@@]%24%25[C@]%26([C@@H]([C@@]7(O)[C@H](C[C@H]%26C7=C%26[C@]%25(O%24)[C@H]%24[C@]%25([C@@]%23%13O%25)[C@H]%13[C@]%22(O)C%22=C%23C%25=C%27[C@@]%28%29[C@]%30%31[C@]([C@]%24(C%24=C%26[C@]%26(C[C@@H]7C(=O)O)O[C@]7%26[C@@H](C(=O)O)[C@@H](O)[C@H]%26C%32=C7[C@@]%24(O)C%31=C7[C@@]%24%32O[C@@]%31%24[C@@H]%24[C@]%26(O)[C@H](C(=O)O)[C@@H](C(=O)O)[C@@H]%26[C@]%24(O)[C@@H]%24[C@@]%32([C@@H]%31[C@]%31([C@@H]7[C@]%29(O%28)[C@H]7[C@]%28([C@]%27(C%27=C%29[C@]%33%34C%35=C(C%36=C%37[C@]%38([C@@H]([C@@]%21(O%20)[C@@]%22%36O)[C@@]%20([C@]%21%19[C@@]%18(O%21)[C@H]%18[C@@]%19([C@@]%21%14[C@]%14([C@]%229[C@@]9([C@@]%17([C@@]%17([C@@]5([C@@H]([C@@H]1C(=O)O)[C@H](C(=O)O)[C@@]1([C@]5%17O[C@]%175[C@H]9C5=C%14C9=C%14[C@]%36([C@]5([C@]5%39[C@@H]%17[C@@]([C@H]1C(=O)O)(O)C(=C1[C@@]%39(O5)C5=C%36[C@]%17%36[C@]%39([C@@]%14([C@@]%14%40[C@]([C@@H]%199)(C9=C%19[C@@]%41([C@@](C%20=C%189)(C%38=C9C%18=C%20C%38=C%42C(=C(C[C@]%43([C@@H]%42[C@]%42%44[C@@]([C@]%38([C@]%38%35[C@]%37%18O%38)O)([C@@]%34(O%33)[C@@]%18(C%33=C%29[C@H]%28[C@]%28([C@]%29%34[C@@]7([C@H]%31[C@]7([C@@]%32(O)[C@@H]%31[C@]%32%35[C@@]%24([C@@]%24%37[C@@]%26(O%24)[C@@H](C(=O)O)[C@H](C(=O)O)[C@@H]([C@@]%37(O)[C@@H]([C@]%35(O)[C@H]([C@@]%24(C%31=C%26C7=C%34[C@]7%31[C@@]%34([C@@]%28([C@@]%28%33O[C@@]%33%28C%28=C%18[C@@]%44(O%42)C%18=C%43[C@@H](CC%35=C%37[C@@]%38%42[C@]([C@@H]%28[C@@]%18%35O)([C@]%18(C%33=C%34[C@@]%28([C@@H]%33[C@@]%31(O7)[C@]%26(O)[C@H]([C@H]%24C(=O)O)C[C@]%33(O)[C@@H]([C@H]7C%28=C%18[C@@]%18%24[C@@H]%42[C@]([C@H]([C@H]%37C(=O)O)C(=O)O)(O)[C@H](C[C@]%24(O%18)[C@H]7C(=O)O)C(=O)O)C(=O)O)O)O)O%38)C(=O)O)O)O)O)C(=O)O)C(=O)O)C(=O)O)O%32)O)O%29)O)O)O)O)C(=O)O)[C@]7([C@]%20([C@]%18%20[C@@]9([C@@H]%41[C@@]9%24[C@@]%26([C@@]%19([C@@H]%40[C@]%19(C%39=C([C@]%28([C@@]%29%36[C@]%31([C@]5([C@]([C@@H]1C(=O)O)(O)C[C@H]([C@@H]%31[C@@H](C%28)C(=O)O)C(=O)O)O)O%29)O)[C@@H](C[C@H]%19[C@]%26(O)[C@@H](CC%24=C%20[C@@H](C7)C(=O)O)C(=O)O)C(=O)O)O)O)O9)O%18)O)O)O)O)O%14)O)O%17)C(=O)O)O)O)O)O2)O)O)O%22)O%21)O)O)O)[C@]%23%27O)O)O)O)O)O)([C@]%13%25O)O%30)C(=O)O)C%11=C8%10)O)O)O)O)[C@]%154O%16)O)O3)O)O)O)O%12)O)O6)C(=O)O |
Number of atoms | 592 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 366432 |
Visibility | Public |
Molecule Tags |
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