C31H21NO3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)4XR4
FormulaC31H21NO3S
IUPAC InChI Key
FGRBYDKOBBBPOI-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C31H21NO3S/c33-31-27-13-7-8-14-29(27)36(34,35)30-20-17-23(21-28(30)31)22-15-18-26(19-16-22)32(24-9-3-1-4-10-24)25-11-5-2-6-12-25/h1-21H
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C1c2cc(ccc2S(=O)(=O)c2c1cccc2)c1ccc(cc1)N(c1ccccc1)c1ccccc1
Number of atoms57
Net Charge0
Forcefieldmultiple
Molecule ID302768
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 Time0:02:04 (hh:mm:ss)

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