C18H20N2O2S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)JJXR
FormulaC18H20N2O2S
IUPAC InChI Key
IDEZCHCJGJDISP-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H20N2O2S/c1-4-11(5-2)10-20-16(13-8-7-9-23-13)15-14(18(20)22)12(6-3)19-17(15)21/h6-9,11H,3-5,10H2,1-2H3,(H,19,21)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCC(Cn1c(=O)c2c(c1c1cccs1)c(=O)[nH]c2C=C)CC
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID364722
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 Time13:08:37 (hh:mm:ss)

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Calculated Solvation Free Energy

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