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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) | CDAD |
Formula | C380H544N80O140 |
IUPAC InChI Key | OKIPVKAUNXEUAK-APCKXHOISA-N |
IUPAC InChI | None |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | [O-]=C(CC[C@@H](C(=[O-])N)C[C@@H](C(=[O-])N)C[C@@H](C(=[O-])N)C[C@H]1C[C@H](C[C@@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@@H](C[C@H](C[C@@H](C[C@H](C[C@@H](C[C@H](C[C@@H](C[C@H](C[C@@H](C[C@H](C[C@H](C[C@@H](C[C@H](C[C@H](C[C@@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@@H](C(=[O-])N)C[C@@H](C(=[O-])N)C[C@@H](C(=[O-])N)C[C@@H](C(=[O-])N)C[C@@H](C(=[O-])NCCc2ccc(c(c2)O)O)C[C@@H](C(=[O-])N)C[C@@H](C(=[O-])N)C[C@@H](C(=[O-])N)C[C@@H](C(=[O-])NCCc2ccc(c(c2)O)O)C)C(=[O-])[NH2][C@]2(O)CC=C(C=C2O)CCNC(=[O-])[C@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@H](C[C@@H](C[C@H](C[C@@H](C[C@H](C[C@H](C[C@H](C[C@@H](C[C@@H](C[C@H](C[C@H](C[C@H](C[C@@H](C[C@H](C[C@@H](C[C@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@H](C(=[O-])[NH]([O-]C1=[O-])CCc1ccc(c(c1)O)O)C[C@H](C(=[O-])N)C[C@H](C(=[O-])N)C[C@H](C(=[O-])N)CCC(=[O-])N)C(=[O-])N)C(=[O-])N)C(=[O-])N)C(=[O-])N)C(=[O-])[O-])C(=[O-])N)C(=[O-])[O-])C(=[O-])N)C(=[O-])[O-])C(=[O-])[O-])C(=[O-])[O-])C(=[O-])N)C(=[O-])N)C(=[O-])[O-])C(=[O-])[O-])C(=[O-])[O-])C(=[O-])N)C(=[O-])[O-])C(=[O-])N)C(=[O-])[O-])C(=[O-])N)C(=[O-])N)C(=[O-])N)C(=[O-])N)C(=[O-])N)C(=[O-])N)C(=[O-])N)C(=[O-])N)C(=[O-])N)C(=[O-])NCCc1ccc(c(c1)O)O)C(=[O-])N)C(=[O-])N)C(=[O-])N)C(=[O-])N)C(=[O-])N)C(=[O-])NCCc1ccc(c(c1)O)O)C(=[O-])N)C[C@@H](C(=[O-])NCCc1ccc(c(c1)O)O)C[C@@H](C(=[O-])N)C[C@@H](C(=[O-])N)C[C@@H](C(=[O-])N)C[C@@H](C(=[O-])N)C[C@@H](C(=[O-])N)C[C@@H](C(=[O-])N)C)C(=[O-])N)C(=[O-])NCCc1ccc(c(c1)O)O)C(=[O-])N)C(=[O-])N)C(=[O-])NCCc1ccc(c(c1)O)O)C(=[O-])N)C(=[O-])N)C(=[O-])[O-])C(=[O-])N)C(=[O-])N)C(=[O-])N)C(=[O-])N)C(=[O-])N)C(=[O-])[O-])C(=[O-])N)C(=[O-])N)C(=[O-])[O-])C(=[O-])N)C(=[O-])NCCc1ccc(c(c1)O)O)C(=[O-])[O-])C(=[O-])N)C(=[O-])[O-])C(=[O-])N)C(=[O-])[O-])C(=[O-])N)C(=[O-])[O-])C(=[O-])N)C(=[O-])[O-])C(=[O-])N)C(=[O-])N)C(=[O-])N)C(=[O-])N)C(=[O-])N)C(=[O-])[O-])C(=[O-])N)N |
Number of atoms | 1144 |
Net Charge | -20 |
Forcefield | multiple |
Molecule ID | 926514 |
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.