Molecule Type | heteromolecule |
Residue Name (RNME) | A5UL |
Formula | C9H11ClN4 |
IUPAC InChI Key | RDBYUTPLHXVJKE-BQBZGAKWSA-N |
IUPAC InChI | InChI=1S/C9H11ClN4/c10-8-1-2-9(13-12-8)14-5-6-3-7(14)4-11-6/h1-2,6-7,11H,3-5H2/t6-,7-/m0/s1 |
IUPAC Name | (1S,4S)-6-(6-chloropyridazin-3-yl)-3,6-diazabicyclo[2.2.1]heptane |
Common Name | (1S,4S)-2-(6-Chloro-3-pyridazinyl)-2,5-diazabicyclo[2.2.1]heptane |
Canonical SMILES (Daylight) | Cl[C]1=CC=[C](=[N]=[N]=1)N1C[C@@H]2C[C@H]1CN2 |
Number of atoms | 25 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 73264 |
ChemSpider ID | 8234533 |
ChEMBL ID | 340584 |
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 | 8:37:43 (hh:mm:ss) |
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