C20H21N5O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)99GF
FormulaC20H21N5O
IUPAC InChI Key
DUPKAESIJQIEMA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H21N5O/c26-20(24-13-5-2-6-14-24)25-19(21-22-23-25)15-16-9-11-18(12-10-16)17-7-3-1-4-8-17/h1,3-4,7-12H,2,5-6,13-15H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(n1nnnc1Cc1ccc(cc1)c1ccccc1)N1CCCCC1
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2022357
ChEMBL ID 2376856
Visibility Public
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Format

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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
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time1 day, 5:12:18 (hh:mm:ss)

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