C17H19ClN4O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)Q4X9
FormulaC17H19ClN4O
IUPAC InChI Key
JLNXENRKPSSDTD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H19ClN4O/c18-14-3-1-2-13(8-14)16-10-20-9-15(21-16)12-4-6-22(7-5-12)11-17(19)23/h1-3,8-10,12H,4-7,11H2,(H2,19,23)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NC(=O)CN1CCC(CC1)[C]1=[CH]=[N]=CC(=[N]=1)c1cccc(c1)Cl
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1633553
ChEMBL ID 3449259
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) 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:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1:29:55 (hh:mm:ss)

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