C16H17ClN2O5S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)5CIT
FormulaC16H17ClN2O5S
IUPAC InChI Key
DWYSLOFXRKSPID-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H17ClN2O5S/c17-14-4-3-12(16(20)18-11-13-2-1-7-24-13)10-15(14)25(21,22)19-5-8-23-9-6-19/h1-4,7,10H,5-6,8-9,11H2,(H,18,20)
IUPAC Name
4-chloro-N-(furan-2-ylmethyl)-3-morpholin-4-ylsulfonylbenzamide
Common Name
Canonical SMILES (Daylight)
O=C(c1ccc(c(c1)S(=O)(=O)N1CCOCC1)Cl)NCc1ccco1
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1572475
ChEMBL ID 1307582
Visibility Public
Molecule Tags

Format

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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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:

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 Time1:48:03 (hh:mm:ss)

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Calculated Solvation Free Energy

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