4-(4-Nitrophenyl)-2-thioxo-1,2,3,4-tetrahydro-9H-indeno[2,1-d]pyrimidin-9-one | C17H11N3O3S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)YOI5
FormulaC17H11N3O3S
IUPAC InChI Key
MGBPDOUOHVXRJH-CQSZACIVSA-N
IUPAC InChI
InChI=1S/C17H12N3O3S/c21-16-12-4-2-1-3-11(12)13-14(18-17(24)19-15(13)16)9-5-7-10(8-6-9)20(22)23/h1-8,14,18,24H,(H,22,23)/t14-/m1/s1
IUPAC Name
Common Name4-(4-Nitrophenyl)-2-thioxo-1,2,3,4-tetrahydro-9H-indeno[2,1-d]pyrimidin-9-one
Canonical SMILES (Daylight)
[O-][N+](=O)c1ccc(cc1)[C@H]1NC(=[N]=[C]2=C1c1ccccc1C2=O)S
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID335731
ChemSpider ID2273024
ChEMBL ID 1980996
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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Topology History

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 Time2 days, 23:13:02 (hh:mm:ss)

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Calculated Solvation Free Energy

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