N-(6-Methyl-10,10-dioxido-9-oxo-9H-thioxanthen-3-yl)acetamide | C16H13NO4S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)7MFQ
FormulaC16H13NO4S
IUPAC InChI Key
DHAQHPQWIZMARH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H13NO4S/c1-9-3-5-12-14(7-9)22(20,21)15-8-11(17-10(2)18)4-6-13(15)16(12)19/h3-8H,1-2H3,(H,17,18)
IUPAC Name
N-(6-methyl-9,10,10-trioxothioxanthen-3-yl)acetamide
Common NameN-(6-Methyl-10,10-dioxido-9-oxo-9H-thioxanthen-3-yl)acetamide
Canonical SMILES (Daylight)
CC(=O)Nc1cc2c(cc1)C(=O)c1c(cc(cc1)C)S2(=O)=O
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID306549
ChemSpider ID8646370
ChEMBL ID 63510
Visibility Public
Molecule Tags

Force Field Parameters

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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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) 1000 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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time1 day, 18:54:47 (hh:mm:ss)

ATB Pipeline Setting

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