C19H19NO4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)MZTD
FormulaC19H19NO4
IUPAC InChI Key
HYFJUEZUCYWRGU-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H19NO4/c1-4-12-7-6-8-13(18(12)20(3)5-2)14-9-16-17(24-11-23-16)10-15(14)19(21)22/h4,6-10H,1,5,11H2,2-3H3,(H,21,22)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCN(c1c(C=C)cccc1c1cc2OCOc2cc1C(=O)O)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1748874
ChEMBL ID 2377317
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 Time2:08:26 (hh:mm:ss)

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