Molecule Type | heteromolecule |
Residue Name (RNME) | _WDW |
Formula | C15H25N2O4 |
IUPAC InChI Key | HFVHZJKMYNKBPE-VXGBXAGGSA-N |
IUPAC InChI | InChI=1S/C15H25N2O4/c1-17(2,3)8-9-21-13(18)10-16-14(19)11-6-4-5-7-12(11)15(16)20/h11-12H,4-10H2,1-3H3/t11-,12-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O=C(CN1C(=O)[C@H]2[C@H](C1=O)CCCC2)OCC[N](C)(C)C |
Number of atoms | 46 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 18644 |
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 | 6:59:05 (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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