4-Cyclopropyl-1-(2,3-dihydro-1-benzofuran-5-yl)-1-butanone | C15H18O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)AR97
FormulaC15H18O2
IUPAC InChI Key
WSIZFTULXCTIHZ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H18O2/c16-14(3-1-2-11-4-5-11)12-6-7-15-13(10-12)8-9-17-15/h6-7,10-11H,1-5,8-9H2
IUPAC Name
4-cyclopropyl-1-(2,3-dihydro-1-benzofuran-5-yl)butan-1-one
Common Name4-Cyclopropyl-1-(2,3-dihydro-1-benzofuran-5-yl)-1-butanone
Canonical SMILES (Daylight)
C1C(C1)CCCC(=O)c1ccc2c(c1)CCO2
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID303860
ChemSpider ID8665049
ChEMBL ID 14576
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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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) 1000 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.

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Data

Current Processing StateCompleted
Total Processing Time1 day, 4:20:43 (hh:mm:ss)

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