Molecule Type | heteromolecule |
Residue Name (RNME) | 8GLR |
Formula | C14H14N2O3S |
IUPAC InChI Key | OPZRBVZNLCLGLL-XNTDXEJSSA-N |
IUPAC InChI | InChI=1S/C14H14N2O3S/c1-11-7-8-14(17)12(9-11)10-15-16-20(18,19)13-5-3-2-4-6-13/h2-10,16-17H,1H3/b15-10+ |
IUPAC Name | |
Common Name | N'-[(E)-(2-Hydroxy-5-methylphenyl)methylene]benzenesulfonohydrazide |
Canonical SMILES (Daylight) | Cc1ccc(c(c1)/C=N/NS(=O)(=O)c1ccccc1)O |
Number of atoms | 34 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 299076 |
ChemSpider ID | 58116788 |
ChEMBL ID | 3331071 |
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 | 2 days, 2:56:08 (hh:mm:ss) |
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