C18H22N6O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)62R0
FormulaC18H22N6O
IUPAC InChI Key
ZCZPMVKRMFBKLP-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H22N6O/c19-12-16-2-4-17(5-3-16)13-22-7-1-8-23(11-10-22)18(25)6-9-24-15-20-14-21-24/h2-5,14-15H,1,6-11,13H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N#Cc1ccc(cc1)CN1CCCN(CC1)C(=O)CCN1C=[N]=[CH]=N1
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2031132
ChEMBL ID 3457701
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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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 Time2:02:05 (hh:mm:ss)

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