(6-Chloro-7-methyl-1,1-dioxido-1,4,2-benzodithiazin-3-yl)(3-nitrophenyl)methanone | C15H9ClN2O5S2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)5UVN
FormulaC15H9ClN2O5S2
IUPAC InChI Key
YETVXYOZDWZNPL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H9ClN2O5S2/c1-8-5-13-12(7-11(8)16)24-15(17-25(13,22)23)14(19)9-3-2-4-10(6-9)18(20)21/h2-7H,1H3
IUPAC Name
(6-chloro-7-methyl-1,1-dioxobenzo[e][1,4,2]dithiazin-3-yl)-(3-nitrophenyl)methanone
Common Name(6-Chloro-7-methyl-1,1-dioxido-1,4,2-benzodithiazin-3-yl)(3-nitrophenyl)methanone
Canonical SMILES (Daylight)
O=C(C1=NS(=O)(=O)c2c(S1)cc(Cl)c(c2)C)c1cccc(c1)[N+](=O)[O-]
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID274985
ChemSpider ID358195
ChEMBL ID 457777
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, 5:26:13 (hh:mm:ss)

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Calculated Solvation Free Energy

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