Molecule Type | heteromolecule |
Residue Name (RNME) | FAWI |
Formula | C13H19N3O |
IUPAC InChI Key | DNKHDIRQNJCPRL-OSUNSFLBSA-N |
IUPAC InChI | InChI=1S/C13H19N3O/c1-2-8-3-4-15-12(8)13(17)16-10(7-14)5-9-6-11(9)16/h8-12,15H,2-6H2,1H3/t8-,9+,10-,11-,12-/m0/s1 |
IUPAC Name | (1S,3S,5S)-4-[(2S,3S)-3-ethylpyrrolidine-2-carbonyl]-4-azabicyclo[3.1.0]hexane-3-carbonitrile |
Common Name | |
Canonical SMILES (Daylight) | CC[C@H]1CCN[C@@H]1C(=O)N1[C@H](C#N)C[C@H]2[C@@H]1C2 |
Number of atoms | 36 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 358391 |
ChEMBL ID | 186392 |
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 | 19:12:26 (hh:mm:ss) |
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