Molecule Type | heteromolecule |
Residue Name (RNME) | GMF4 |
Formula | C15H14N4O2 |
IUPAC InChI Key | ZVINNXHHQJHZTE-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C15H15N4O2/c16-11-12-3-1-5-17-14(12)18-6-8-19(9-7-18)15(20)13-4-2-10-21-13/h1-5,10,12H,6-9H2 |
IUPAC Name | |
Common Name | 2-[4-(2-Furoyl)-1-piperazinyl]nicotinonitrile |
Canonical SMILES (Daylight) | N#C[C@@H]1C(=[N]=CC=C1)N1CCN(CC1)C(=O)c1ccco1 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 320299 |
ChemSpider ID | 2090535 |
ChEMBL ID | 1305040 |
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 | 11:19:42 (hh:mm:ss) |
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