C16H16ClNO2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)61Y1
FormulaC16H16ClNO2
IUPAC InChI Key
VGJVZFAUKDTWQU-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H16ClNO2/c17-14-5-1-3-12(11-14)4-2-10-18-15-8-6-13(7-9-15)16(19)20/h1,3,5-9,11,18H,2,4,10H2,(H,19,20)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Clc1cccc(c1)CCCNc1ccc(cc1)C(=O)O
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID350752
ChEMBL ID 285653
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 day, 4:56:18 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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