2-(4-Fluorophenyl)-6,7-dimethoxy-1-isoindolinone | C16H14FNO3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)BHZD
FormulaC16H14FNO3
IUPAC InChI Key
HUGQCGWAJKBREY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H14FNO3/c1-20-13-8-3-10-9-18(12-6-4-11(17)5-7-12)16(19)14(10)15(13)21-2/h3-8H,9H2,1-2H3
IUPAC Name
2-(4-fluorophenyl)-6,7-dimethoxy-3H-isoindol-1-one
Common Name2-(4-Fluorophenyl)-6,7-dimethoxy-1-isoindolinone
Canonical SMILES (Daylight)
COc1ccc2c(c1OC)C(=O)N(C2)c1ccc(cc1)F
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID320448
ChemSpider ID626671
ChEMBL ID 1309243
Visibility Public
Molecule Tags

Force Field Parameters

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 Time11:14:56 (hh:mm:ss)

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