Molecule Type | heteromolecule |
Residue Name (RNME) | 1Z0O |
Formula | C9H15FN2O |
IUPAC InChI Key | DNYJYFSXGOMRNZ-HXFLENJLSA-N |
IUPAC InChI | InChI=1S/C9H15FN2O/c1-13-11-9(10)8-6-12-4-2-7(8)3-5-12/h7-8H,2-6H2,1H3/b11-9-/t8-/m0/s1 |
IUPAC Name | |
Common Name | (3R)-N-Methoxyquinuclidine-3-carboximidoylfluoride |
Canonical SMILES (Daylight) | CO/N=C(/[C@H]1CN2CC[C@H]1CC2)\F |
Number of atoms | 28 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 127223 |
ChemSpider ID | 57642523 |
ChEMBL ID | 341766 |
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 | 3:43:46 (hh:mm:ss) |
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