Ethyl(2-methyl-4H-[1,3]thiazolo[5,4-b]indol-4-yl)acetate | C14H14N2O2S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)UDCN
FormulaC14H14N2O2S
IUPAC InChI Key
RYWFEMDDHWQYEB-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H15N2O2S/c1-3-18-12(17)8-16-11-7-5-4-6-10(11)13-14(16)19-9(2)15-13/h4-7,14H,3,8H2,1-2H3
IUPAC Name
ethyl 2-(2-methyl-[1,3]thiazolo[5,4-b]indol-4-yl)acetate
Common NameEthyl(2-methyl-4H-[1,3]thiazolo[5,4-b]indol-4-yl)acetate
Canonical SMILES (Daylight)
CCOC(=O)CN1C2=[C](=[N]=C(S2)C)c2c1cccc2
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID244351
ChemSpider ID1500313
ChEMBL ID 1424912
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 Time34 days, 22:59:59 (hh:mm:ss)

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Calculated Solvation Free Energy

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