C22H28ClN5O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)AZ6S
FormulaC22H28ClN5O2
IUPAC InChI Key
DBTFTICKCVZQOD-LSDHHAIUSA-N
IUPAC InChI
InChI=1S/C22H29ClN5O2/c1-13(29)26-15-6-4-5-14(7-15)21(30)27-20-8-16(18(23)11-24-20)17-10-25-28-12-22(2,3)9-19(17)28/h10-11,14-15H,4-9,12H2,1-3H3,(H,26,29)(H,27,30)/t14-,15+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC(=O)N[C@@H]1CCC[C@@H](C1)C(=O)NC1=[N]=CC(=C(C1)c1cnn2c1CC(C2)(C)C)Cl
Number of atoms58
Net Charge0
Forcefieldmultiple
Molecule ID870872
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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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 Time0:04:33 (hh:mm:ss)

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