C16H17FN2O5S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)HT8B
FormulaC16H17FN2O5S
IUPAC InChI Key
FYWMAUDOUHYIDZ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H17FN2O5S/c1-23-14-9-13(19-25(3,21)22)15(24-2)8-12(14)18-16(20)10-5-4-6-11(17)7-10/h4-9,19H,1-3H3,(H,18,20)
IUPAC Name
3-fluoro-N-(4-methanesulfonamido-2,5-dimethoxyphenyl)benzamide
Common Name
Canonical SMILES (Daylight)
COc1cc(NS(=O)(=O)C)c(cc1NC(=O)c1cccc(c1)F)OC
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1572493
ChEMBL ID 1308097
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 Time2:04:22 (hh:mm:ss)

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