Molecule Type | heteromolecule |
Residue Name (RNME) | EWV1 |
Formula | C20H23N2O6 |
IUPAC InChI Key | IHJFQYMGCYFEEM-BODOZKESSA-N |
IUPAC InChI | InChI=1S/C20H27N2O6/c1-11(2)10-28-20(24)17-13(4)21-12(3)16(19(23)27-5)18(17)14-8-6-7-9-15(14)22(25)26/h6-9,11,17-18,23,25-26H,10H2,1-5H3/b19-16-/t17-,18+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CO/C(=C\1/C(=[N]=C([C@H]([C@H]1c1ccccc1N(O)O)C(=O)OCC(C)C)C)C)/O |
Number of atoms | 51 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 607289 |
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 | 7:15:13 (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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