C17H23Cl2NO | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)PDH2
FormulaC17H23Cl2NO
IUPAC InChI Key
PBGDNCLWQPTJLH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H23Cl2NO/c1-3-4-5-6-7-8-9-13(2)17(21)20-14-10-11-15(18)16(19)12-14/h10-12H,2-9H2,1H3,(H,20,21)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCCC(=C)C(=O)Nc1ccc(c(c1)Cl)Cl
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1769365
ChEMBL ID 48708
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:

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Data

Current Processing StateCompleted
Total Processing Time3:07:57 (hh:mm:ss)

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