Molecule Type | heteromolecule |
Residue Name (RNME) | CJM6 |
Formula | C11H15N3 |
IUPAC InChI Key | ZKPYGDQNAVAXEQ-GXSJLCMTSA-N |
IUPAC InChI | InChI=1S/C11H16N3/c1-2-10(6-12-4-1)14-7-9-3-5-13-11(9)8-14/h2,4,6,9,11,13H,1,3,5,7-8H2/t9-,11+/m0/s1 |
IUPAC Name | (3aS,6aS)-5-pyridin-3-yl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-b]pyrrole |
Common Name | (3aS,6aS)-5-(3-Pyridinyl)octahydropyrrolo[3,4-b]pyrrole |
Canonical SMILES (Daylight) | [CH]1=CC=C(C=[N]=1)N1C[C@@H]2[C@H](C1)CCN2 |
Number of atoms | 29 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 151391 |
ChemSpider ID | 8009891 |
ChEMBL ID | 1939281 |
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 | 12:05:47 (hh:mm:ss) |
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