9H-Fluoreno[2,3-d][1,3]dioxol-9-one | C14H8O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)FWMP
FormulaC14H8O3
IUPAC InChI Key
DHARSBAXFUGPFO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H8O3/c15-14-9-4-2-1-3-8(9)10-5-12-13(6-11(10)14)17-7-16-12/h1-6H,7H2
IUPAC Name
Common Name9H-Fluoreno[2,3-d][1,3]dioxol-9-one
Canonical SMILES (Daylight)
O=C1c2ccccc2c2c1cc1OCOc1c2
Number of atoms25
Net Charge0
Forcefieldmultiple
Molecule ID73648
ChemSpider ID13731522
ChEMBL ID 348920
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:

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 Time14:32:48 (hh:mm:ss)

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Calculated Solvation Free Energy

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