C19H23NO5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)P1A7
FormulaC19H23NO5
IUPAC InChI Key
FESAPXZBROKAGI-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H23NO5/c1-14-5-10-18(25-14)17(22)4-2-3-13-24-16-8-6-15(7-9-16)19(23)20-11-12-21/h5-10,21H,2-4,11-13H2,1H3,(H,20,23)
IUPAC Name
N-(2-hydroxyethyl)-4-[5-(5-methylfuran-2-yl)-5-oxopentoxy]benzamide
Common Name
Canonical SMILES (Daylight)
OCCNC(=O)c1ccc(cc1)OCCCCC(=O)c1ccc(o1)C
Number of atoms48
Net Charge0
Forcefieldmultiple
Molecule ID2049222
ChEMBL ID 167208
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 (ωB97X/6-31G*) DFT (ωB97X/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 Time3:18:04 (hh:mm:ss)

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