C18H18N4O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)D4KI
FormulaC18H18N4O4
IUPAC InChI Key
GTRLUWSVVPFOMT-VXLYETTFSA-N
IUPAC InChI
InChI=1S/C18H18N4O4/c1-20-15-13(17(25)22(3)18(26)21(15)2)14(23)12(16(20)24)10-19-9-11-7-5-4-6-8-11/h4-8,10,23H,9H2,1-3H3/b19-10+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Cn1c(=O)c(/C=N/Cc2ccccc2)c(c2c1n(C)c(=O)n(c2=O)C)O
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1824596
ChEMBL ID 3213035
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 Time3:02:03 (hh:mm:ss)

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