(1E)-1-(3-Ethyl-5-methoxy-1,3-benzothiazol-2(3H)-ylidene)-2-butanone | C14H17NO2S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)LHTV
FormulaC14H17NO2S
IUPAC InChI Key
ZINLVPKINZKSRK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H19NO2S/c1-4-10(16)8-14-15(5-2)12-9-11(17-3)6-7-13(12)18-14/h6-7,9,14H,4-5,8H2,1-3H3
IUPAC Name
Common Name(1E)-1-(3-Ethyl-5-methoxy-1,3-benzothiazol-2(3H)-ylidene)-2-butanone
Canonical SMILES (Daylight)
CCC(=O)C[C@H]1Sc2ccc(cc2N1CC)OC
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID320375
ChemSpider ID664099
ChEMBL ID 1307401
Visibility Public
Molecule Tags

Force Field Parameters

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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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 Time7:29:47 (hh:mm:ss)

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

Calculated Solvation Free Energy

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