C14H10N2O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)7TWI
FormulaC14H10N2O2
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 atoms28
Net Charge0
Forcefieldmultiple
Molecule ID131581
ChEMBL ID 1366347
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

Processing Information

QM Processing Stage

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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:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time11:13:53 (hh:mm:ss)

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