Molecule Type | heteromolecule |
Residue Name (RNME) | 7TWI |
Formula | C14H10N2O2 |
IUPAC InChI Key | CGDMNSFOGUMACP-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C14H11N2O2/c17-14(16-13-7-3-4-8-15-13)12-9-10-5-1-2-6-11(10)18-12/h1-6,8-9H,7H2,(H,16,17) |
IUPAC Name | N-pyridin-2-yl-1-benzofuran-2-carboxamide |
Common Name | |
Canonical SMILES (Daylight) | O=C(c1cc2c(o1)cccc2)N[C]1=CC=CC=[N]=1 |
Number of atoms | 28 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 131581 |
ChEMBL ID | 1366347 |
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 | 11:13:53 (hh:mm:ss) |
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