1-[(4-Fluoro-3-nitrophenyl)sulfonyl]azepane | C12H15FN2O4S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)Y555
FormulaC12H15FN2O4S
IUPAC InChI Key
XIBSMTOTQYNEMM-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H15FN2O4S/c13-11-6-5-10(9-12(11)15(16)17)20(18,19)14-7-3-1-2-4-8-14/h5-6,9H,1-4,7-8H2
IUPAC Name
1-(4-fluoro-3-nitrophenyl)sulfonylazepane
Common Name1-[(4-Fluoro-3-nitrophenyl)sulfonyl]azepane
Canonical SMILES (Daylight)
Fc1ccc(S(=O)(=O)N2CCCCCC2)cc1N(=O)=O
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID326203
ChemSpider ID10178107
ChEMBL ID 1490225
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, 5:48:22 (hh:mm:ss)

ATB Pipeline Setting

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