C14H11N3O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)NVV5
FormulaC14H11N3O3S
IUPAC InChI Key
OGLMDJVVMCWVPS-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H12N3O3S/c1-7-8(2)21-14-11(7)13(18)15-12(16-14)9-3-5-10(6-4-9)17(19)20/h3-6,11H,1-2H3,(H,15,18)
IUPAC Name
5,6-dimethyl-2-(4-nitrophenyl)-3H-thieno[3,2-e]pyrimidin-4-one
Common Name
Canonical SMILES (Daylight)
CC1=C(C)C2=[C](=[N]=C(NC2=O)c2ccc(cc2)[N+](=O)[O-])S1
Number of atoms32
Net Charge0
Forcefieldmultiple
Molecule ID213372
ChEMBL ID 1673230
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 Time34 days, 22:59:59 (hh:mm:ss)

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