C16H15N3O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)FNV4
FormulaC16H15N3O2
IUPAC InChI Key
ZKFODPITBLYIKQ-CMDGGOBGSA-N
IUPAC InChI
InChI=1S/C16H15N3O2/c1-18-13-10-12(9-8-11-6-4-3-5-7-11)17-14(13)15(20)19(2)16(18)21/h3-10,17H,1-2H3/b9-8+
IUPAC Name
1,3-dimethyl-6-[(E)-2-phenylethenyl]-5H-pyrrolo[2,3-e]pyrimidine-2,4-dione
Common Name
Canonical SMILES (Daylight)
Cn1c2cc([nH]c2c(=O)n(c1=O)C)/C=C/c1ccccc1
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID351092
ChEMBL ID 289474
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 Time1 day, 17:26:01 (hh:mm:ss)

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