C19H19NO3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)ENGJ
FormulaC19H19NO3
IUPAC InChI Key
OIGMYPWBXAJQLM-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H19NO3/c1-19(2,22)13-12-14-4-6-15(7-5-14)18(21)20-16-8-10-17(23-3)11-9-16/h4-11,22H,1-3H3,(H,20,21)
IUPAC Name
4-(3-hydroxy-3-methylbut-1-ynyl)-N-(4-methoxyphenyl)benzamide
Common Name
Canonical SMILES (Daylight)
COc1ccc(cc1)NC(=O)c1ccc(cc1)C#CC(O)(C)C
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1572447
ChEMBL ID 1306668
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 Time1:40:05 (hh:mm:ss)

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Calculated Solvation Free Energy

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