C18H18N4O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)X4P3
FormulaC18H18N4O4
IUPAC InChI Key
PCWWLMZYWAUFMW-AWQFTUOYSA-N
IUPAC InChI
InChI=1S/C18H18N4O4/c1-12-7-14(10-25-2)16(8-19)18(21-12)26-11-17(24)22-20-9-13-3-5-15(23)6-4-13/h3-7,9,23H,10-11H2,1-2H3,(H,22,24)/b20-9+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COCC1=CC(=[N]=[C](=C1C#N)OCC(=O)N/N=C/c1ccc(cc1)O)C
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1824515
ChEMBL ID 3211616
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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time3:38:21 (hh:mm:ss)

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