Molecule Type | heteromolecule |
Residue Name (RNME) | 24IV |
Formula | C15H14ClN3 |
IUPAC InChI Key | LAFSYXCZEFRNIX-WPZCJLIBSA-N |
IUPAC InChI | InChI=1S/C15H15ClN3/c16-14-7-11(8-17)5-6-13(14)15-4-2-1-3-12-9-18-10-19(12)15/h5-7,9-10,12,15H,1-4H2/t12?,15-/m1/s1 |
IUPAC Name | |
Common Name | 3-Chloro-4-[(5R)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl]benzonitrile |
Canonical SMILES (Daylight) | N#Cc1ccc(c(c1)Cl)[C@H]1CCCCC2=[CH]=[N]=CN12 |
Number of atoms | 33 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 257887 |
ChemSpider ID | 31126338 |
ChEMBL ID | 3099684 |
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 | 34 days, 22:59:59 (hh:mm:ss) |
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