9-Phenylfuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(8H)-one | C19H12O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)3TJH
FormulaC19H12O4
IUPAC InChI Key
YTAYUFJSQCIUKR-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H12O4/c20-19-14-6-12-7-16-17(23-10-22-16)8-13(12)18(15(14)9-21-19)11-4-2-1-3-5-11/h1-8H,9-10H2
IUPAC Name
Common Name9-Phenylfuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(8H)-one
Canonical SMILES (Daylight)
O=C1OCc2c1cc1cc3OCOc3cc1c2c1ccccc1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID306476
ChemSpider ID23156089
ChEMBL ID 64914
Visibility Public
Molecule Tags

Force Field Parameters

Molecular Dynamics (MD) 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, 14:36:45 (hh:mm:ss)

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