C20H18ClNO2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)FDY4
FormulaC20H18ClNO2
IUPAC InChI Key
RACVAXZUUVGSPO-HVRQDDQXSA-N
IUPAC InChI
InChI=1S/C20H19ClNO2/c21-17-8-6-14(7-9-17)12-22-13-18-19(23)10-16(11-20(18)24)15-4-2-1-3-5-15/h1-9,13,16,18,22H,10-12H2/b22-13+/t16-,18?
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Clc1ccc(cc1)C/[NH]=C/[C@@H]1C(=O)C[C@H](CC1=O)c1ccccc1
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1572455
ChEMBL ID 1306840
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 Time1:25:59 (hh:mm:ss)

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Calculated Solvation Free Energy

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