2-[(3-Methyl-1-benzothiophen-2-yl)carbonyl]benzoicacid | C17H11O3S | MD Topology | NMR | X-Ray

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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 StateTemplate
Total Processing Time34 days, 22:59:59 (hh:mm:ss)
Error recordedB3LYP/6-31G* level geometry optimisation step failed. This is most likely due to a problem with the molecule's geometry or net charge. Details: *** FAILURE TO LOCATE STATIONARY POINT, TOO MANY STEPS TAKEN

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)5DQT
FormulaC17H11O3S
IUPAC InChI Key
VDVUQDXJGUWTNV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H12O3S/c1-10-11-6-4-5-9-14(11)21-16(10)15(18)12-7-2-3-8-13(12)17(19)20/h2-9H,1H3,(H,19,20)
IUPAC Name
2-(3-methyl1-benzothiophene-2-carbonyl)benzoic acid
Common Name2-[(3-Methyl-1-benzothiophen-2-yl)carbonyl]benzoicacid
Canonical SMILES (Daylight)
OC(=O)c1ccccc1C(=O)c1sc2c(c1C)cccc2
Number of atoms32
Net Charge-1
Forcefieldmultiple
Molecule ID243525
ChemSpider ID2060101
Visibility Public
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