Molecule Type | heteromolecule |
Residue Name (RNME) | 6MZK |
Formula | C16H28N2O4 |
IUPAC InChI Key | GVZOUSJLKOTOOZ-OSADZGIESA-N |
IUPAC InChI | InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h5,9-10,13,15,18-20H,6-8,17H2,1-4H3/b12-5-,16-11+/t10-,13+,15-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCO/C(=C\1/C=C(O/C(=C/C)/CC)[C@@H]([C@H](C1)N)N[C@H](O)C)/O |
Number of atoms | 50 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 699025 |
Visibility | Public |
Molecule Tags |
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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 | Completed |
Total Processing Time | 14:05:06 (hh:mm:ss) |
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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.
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