C17H17NO3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)XXVB
FormulaC17H17NO3
IUPAC InChI Key
QOWABIXYAFJMQE-VQHVLOKHSA-N
IUPAC InChI
InChI=1S/C17H17NO3/c19-15-8-6-14(12-16(15)20)7-9-17(21)18-11-10-13-4-2-1-3-5-13/h1-9,12,19-20H,10-11H2,(H,18,21)/b9-7+
IUPAC Name
(E)-3-(3,4-dihydroxyphenyl)-N-(2-phenylethyl)prop-2-enamide
Common Name
Canonical SMILES (Daylight)
O=C(/C=C/c1ccc(c(c1)O)O)NCCc1ccccc1
Number of atoms38
Net Charge0
Forcefieldmultiple
Molecule ID873238
ChEMBL ID 67498
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 Time11:26:01 (hh:mm:ss)

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Calculated Solvation Free Energy

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