1-ACETYL-4-(4-{4-[(2-ETHOXYPHENYL)THIO]-3-NITROPHENYLPYRIDIN-2-YL)PIPERAZINE | C25H26N4O4S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)NSV2
FormulaC25H26N4O4S
IUPAC InChI Key
YFIUBVNPHXJBCU-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C25H27N4O4S/c1-3-33-22-6-4-5-7-24(22)34-23-9-8-19(16-21(23)29(31)32)20-10-11-26-25(17-20)28-14-12-27(13-15-28)18(2)30/h4-9,11,16-17H,3,10,12-15H2,1-2H3
IUPAC Name
Common Name1-ACETYL-4-(4-{4-[(2-ETHOXYPHENYL)THIO]-3-NITROPHENYLPYRIDIN-2-YL)PIPERAZINE
Canonical SMILES (Daylight)
CCOc1c(Sc2ccc(C3=CC(=[N]=CC3)N3CCN(CC3)C(=O)C)cc2N(=O)=O)cccc1
Number of atoms60
Net Charge0
Forcefieldmultiple
Molecule ID313675
ChemSpider ID395155
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 Time1:57:11 (hh:mm:ss)

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