Molecule Type | heteromolecule |
Residue Name (RNME) | DES7 |
Formula | C14H14N2O6 |
IUPAC InChI Key | LWSCYYYLNOFRGU-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C14H15N2O6/c1-20-10-4-3-9(7-12(10)21-2)8-15-14(17)11-5-6-13(22-11)16(18)19/h3-7H,8H2,1-2H3,(H,15,17)(H,18,19) |
IUPAC Name | N-[(3,4-dimethoxyphenyl)methyl]-5-nitrofuran-2-carboxamide |
Common Name | |
Canonical SMILES (Daylight) | COc1cc(CNC(=O)c2ccc(o2)[N+](=O)[O-])ccc1OC |
Number of atoms | 36 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 358345 |
ChEMBL ID | 189241 |
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 | 1 day, 15:12:36 (hh:mm:ss) |
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