C14H17NO3S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)ZG5R
FormulaC14H17NO3S
IUPAC InChI Key
NEXAVEHOUSBMGM-HWKANZROSA-N
IUPAC InChI
InChI=1S/C14H17NO3S/c1-18-13-10-11(2-4-12(13)16)3-5-14(17)15-6-8-19-9-7-15/h2-5,10,16H,6-9H2,1H3/b5-3+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1cc(/C=C/C(=O)N2CCSCC2)ccc1O
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID371260
ChEMBL ID 1096703
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) 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, 4:46:06 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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