Molecule Type | heteromolecule |
Residue Name (RNME) | TDO8 |
Formula | C15H14N2O3 |
IUPAC InChI Key | DOXHMSIQZDQYNI-MHWRWJLKSA-N |
IUPAC InChI | InChI=1S/C15H14N2O3/c18-14-9-5-4-8-13(14)10-16-17-15(19)20-11-12-6-2-1-3-7-12/h1-10,18H,11H2,(H,17,19)/b16-10+ |
IUPAC Name | |
Common Name | Benzyl(2E)-2-(2-hydroxybenzylidene)hydrazinecarboxylate |
Canonical SMILES (Daylight) | O=C(OCc1ccccc1)N/N=C/c1ccccc1O |
Number of atoms | 34 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 298779 |
ChemSpider ID | 58136257 |
ChEMBL ID | 3310958 |
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, 13:56:15 (hh:mm:ss) |
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