2-(2,3-Dihydro-9H-imidazo[1,2-a]benzimidazol-9-yl)-1-(2-furyl)ethanone | C15H13N3O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)F886
FormulaC15H13N3O2
IUPAC InChI Key
KQBLCKSHQPNJAL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H13N3O2/c19-13(14-6-3-9-20-14)10-18-12-5-2-1-4-11(12)17-8-7-16-15(17)18/h1-6,9H,7-8,10H2
IUPAC Name
2-(1,2-dihydroimidazo[2,1-b]benzimidazol-4-yl)-1-furan-2-ylethanone
Common Name2-(2,3-Dihydro-9H-imidazo[1,2-a]benzimidazol-9-yl)-1-(2-furyl)ethanone
Canonical SMILES (Daylight)
O=C(c1ccco1)Cn1c2=NCCn2c2c1cccc2
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID249282
ChemSpider ID568878
ChEMBL ID 1622734
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) 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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Data

Current Processing StateCompleted
Total Processing Time1 day, 3:54:13 (hh:mm:ss)

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