4-(4-Chlorophenyl)-1,3,4,5-tetrahydro-2H-chromeno[4,3-d]pyrimidine-2-thione | C17H13ClN2OS | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)NEXK
FormulaC17H13ClN2OS
IUPAC InChI Key
LMOXVRNXMUJEKQ-HNNXBMFYSA-N
IUPAC InChI
InChI=1S/C17H13ClN2OS/c18-11-7-5-10(6-8-11)15-13-9-21-14-4-2-1-3-12(14)16(13)20-17(22)19-15/h1-8,15H,9H2,(H2,19,20,22)/t15-/m0/s1
IUPAC Name
Common Name4-(4-Chlorophenyl)-1,3,4,5-tetrahydro-2H-chromeno[4,3-d]pyrimidine-2-thione
Canonical SMILES (Daylight)
S=C1N[C@@H](c2ccc(cc2)Cl)C2=C(N1)c1ccccc1OC2
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID335683
ChemSpider ID2275407
ChEMBL ID 1979565
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 Time3 days, 12:26:08 (hh:mm:ss)

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