C18H20N4O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)DM4N
FormulaC18H20N4O
IUPAC InChI Key
IHHUHQZSOJHFSO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H20N4O/c1-23-15-10-8-14(9-11-15)16-6-5-7-17-19-18(20-22(16)17)21-12-3-2-4-13-21/h5-11H,2-4,12-13H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1ccc(cc1)c1cccc2=[N]=[C](=Nn12)N1CCCCC1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1755248
ChEMBL ID 3360326
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 Time1:34:22 (hh:mm:ss)

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