Molecule Type | heteromolecule |
Residue Name (RNME) | 3QTW |
Formula | C16H19NO7 |
IUPAC InChI Key | CXVDXWAYJJEERK-JTQLQIEISA-N |
IUPAC InChI | InChI=1S/C16H19NO7/c1-4-24-12-8-6-5-7-11(12)17-13(18)9-10(15(20)22-2)14(19)16(21)23-3/h5-8,10H,4,9H2,1-3H3,(H,17,18)/t10-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCOc1ccccc1NC(=O)C[C@@H](C(=O)C(=O)OC)C(=O)OC |
Number of atoms | 43 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1741610 |
ChEMBL ID | 1977566 |
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 | 3:12:45 (hh:mm:ss) |
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