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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) | DG3O |
Formula | C150H30O6C150H30O4C96H24O4C96H24O2C54H18O5C54H18O4 |
IUPAC InChI Key | IZGBWPFYZIVGSK-UHFFFAOYSA-N |
IUPAC InChI | None |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | Oc1cc2c(O)c3cc4cc5ccc6c7c5c5c4c4c3c3c2c2c1cc1cc8cc9c(O)cc%10c%11c9c9c8c8c1c2c1c3c2c4c3c5c4c7c5c(c6)cc6c7c5c5c4c4c3c3c2c2c1c8c1c9c8c%11c9c(c%10O)cc%10c%11c9c9c8c8c1c2c1c3c2c4c3c5c4c7c5c(c6)ccc6c5c5c4c4c3c3c2c2c1c8c1c9c7c%11c8c(c%10O)ccc9c8c8c7c7c1c2c1c3c2c4c3c5c(c6)cc4c3c3c2c2c1c7c1c8c(c9)cc5c1c2c1c3c(c4O)ccc1c5.Oc1cc2cc3ccc4c5c3c3c2c2c1cc1c(O)cc6c7c1c2c1c3c2c5c3c(c4O)ccc4c3c3c2c2c1c7c1c(c6)ccc5c1c2c1c3c(c4O)ccc1c5.Oc1cc2cc3c(O)c4cc5ccc6c7c5c5c4c4c3c3c2c2c1cc1cc8cc9c(O)cc%10c%11c9c9c8c8c1c2c1c3c2c4c3c5c4c7c5c(c6O)cc6c7c5c5c4c4c3c3c2c2c1c8c1c9c8c%11c9c(c%10)cc%10c%11c9c9c8c8c1c2c1c3c2c4c3c5c4c7c5c(c6)ccc6c5c5c4c4c3c3c2c2c1c8c1c9c7c%11c8c(c%10)ccc9c8c8c7c7c1c2c1c3c2c4c3c5c(c6)cc4c3c3c2c2c1c7c1c8c(c9)cc5c1c2c1c3c(c4)ccc1c5.Oc1cc2cc3c(O)cc4c5c3c3c2c2c1cc1ccc6c7c1c2c1c3c2c5c3c(c4)cc(c4c3c3c2c2c1c7c1c(c6)c(O)cc5c1c2c1c3c(c4)cc(c1c5)O)O.Oc1cc2cc3cc4c(O)cc5c6c4c4c3c3c2c2c1cc1cc7c(O)cc8c9c7c7c1c2c1c3c2c4c3c6c4c(c5)cc5c6c4c4c3c3c2c2c1c7c1c9c7c(c8)cc8c9c7c7c1c2c1c3c2c4c3c6c(cc5)cc4c3c3c2c2c1c7c1c9c(cc8)cc5c1c2c1c3c(c4O)ccc1c5.Oc1cc2cc3cc4cc5ccc6c7c5c5c4c4c3c3c2c2c1cc1cc8cc9ccc%10c%11c9c9c8c8c1c2c1c3c2c4c3c5c4c7c5c(c6)cc6c7c5c5c4c4c3c3c2c2c1c8c1c9c8c%11c9c(c%10O)cc%10c%11c9c9c8c8c1c2c1c3c2c4c3c5c4c7c5c(c6O)cc(c6c5c5c4c4c3c3c2c2c1c8c1c9c7c%11c8c(c%10)ccc9c8c8c7c7c1c2c1c3c2c4c3c5c(c6)cc4c3c3c2c2c1c7c1c8c(c9)cc5c1c2c1c3c(c4)ccc1c5)O.Oc1cc2cc3cc4ccc5c6c4c4c3c3c2c2c1cc1cc7ccc8c9c7c7c1c2c1c3c2c4c3c6c4c(c5O)cc5c6c4c4c3c3c2c2c1c7c1c9c7c(c8)cc8c9c7c7c1c2c1c3c2c4c3c6c(cc5)cc4c3c3c2c2c1c7c1c9c(cc8)cc5c1c2c1c3c(c4)ccc1c5 |
Number of atoms | 953 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 611335 |
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.