Molecule Type | heteromolecule |
Residue Name (RNME) | J6ZT |
Formula | C6H9BrN4O |
IUPAC InChI Key | WMUOIHRODFJQFW-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C6H9BrN4O/c1-2-11-3-4(7)5(10-11)6(12)9-8/h3H,2,8H2,1H3,(H,9,12) |
IUPAC Name | 4-bromo-1-ethylpyrazole-3-carbohydrazide |
Common Name | 4-Bromo-1-ethyl-1H-pyrazole-3-carbohydrazide |
Canonical SMILES (Daylight) | NNC(=O)c1nn(cc1Br)CC |
Number of atoms | 21 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 53197 |
ChemSpider ID | 734631 |
ChEMBL ID | 1559885 |
Visibility | Public |
Molecule Tags |
Generating ...
Generating ...
Generating ...
No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
Click table to toggle details.
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 days, 4:28:50 (hh:mm:ss) |
Access to this feature is currently restricted