C18H18N2O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)N098
FormulaC18H18N2O4
IUPAC InChI Key
INQBZYLHWWQYLR-ONNFQVAWSA-N
IUPAC InChI
InChI=1S/C18H18N2O4/c1-23-15-9-3-12(11-16(15)24-2)4-10-17(21)20-14-7-5-13(6-8-14)18(19)22/h3-11H,1-2H3,(H2,19,22)(H,20,21)/b10-4+
IUPAC Name
4-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzamide 4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzamide
Common Name
Canonical SMILES (Daylight)
COc1ccc(cc1OC)/C=C/C(=O)Nc1ccc(cc1)C(=O)N
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1572449
ChEMBL ID 1306689
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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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:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:33:52 (hh:mm:ss)

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