C19H18N4O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)BYWJ
FormulaC19H18N4O2
IUPAC InChI Key
OENBROFVLBORIJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H18N4O2/c24-19-14-25-18-10-5-4-9-17(18)23(19)12-6-11-22-13-16(20-21-22)15-7-2-1-3-8-15/h1-5,7-10,13H,6,11-12,14H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C1COc2c(N1CCCN1N=[N]=[C](=C1)c1ccccc1)cccc2
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1755213
ChEMBL ID 3360013
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 Time2:13:10 (hh:mm:ss)

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