C16H20N4O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)BPJ3
FormulaC16H20N4O4
IUPAC InChI Key
QTFRLBKCIHWAAE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H22N4O4/c1-11-5-4-8-16(2,3)13(11)10-17-18-14-7-6-12(19(21)22)9-15(14)20(23)24/h6-7,9,17-18H,4-5,8,10H2,1-3H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=N(=O)c1ccc(c(c1)N(=O)=O)NNCC1=C(C)CCCC1(C)C
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1823653
ChEMBL ID 3190813
Visibility Public
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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time4:20:26 (hh:mm:ss)

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