C22H26ClN7 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)1W0R
FormulaC22H26ClN7
IUPAC InChI Key
SLLPPSMGLUBORX-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C22H28ClN7/c1-16-2-3-18(15-19(16)23)27-22-26-8-5-20(28-22)17-4-7-25-21(14-17)30-12-10-29(9-6-24)11-13-30/h2-4,7-8,15,27H,5-6,9-14,24H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NCCN1CCN(CC1)C1=[N]=CC=C(C1)C1=[N]=[C](=[N]=CC1)Nc1ccc(C)c(Cl)c1
Number of atoms56
Net Charge0
Forcefieldmultiple
Molecule ID313694
Visibility Public
Molecule Tags

Format

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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1:59:54 (hh:mm:ss)

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