C17H19Cl2N3O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)LO19
FormulaC17H19Cl2N3O
IUPAC InChI Key
JXFRMISYXHJWNY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H19Cl2N3O/c1-23-7-4-16-20-9-12(10-21-16)11-22-17(5-6-17)14-3-2-13(18)8-15(14)19/h2-3,8-10,22H,4-7,11H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COCC[C]1=[N]=CC(=[CH]=[N]=1)CNC1(CC1)c1ccc(cc1Cl)Cl
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1633506
ChEMBL ID 3449052
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 Time2:04:30 (hh:mm:ss)

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