C19H20O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)PL6H
FormulaC19H20O4
IUPAC InChI Key
QLJVILWLBUGBOX-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H20O4/c20-14-16-8-2-4-10-18(16)22-12-6-1-7-13-23-19-11-5-3-9-17(19)15-21/h2-5,8-11,14-15H,1,6-7,12-13H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=Cc1ccccc1OCCCCCOc1ccccc1C=O
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1748912
ChEMBL ID 2380541
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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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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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:29:40 (hh:mm:ss)

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