(R)-(-)-Ibuprofen | C13H4O2 | 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) 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 StateTemplate
Total Processing Time0:05:46 (hh:mm:ss)
Error recordedSemi-empirical geometry optimisation failed. The most likely cause is that either: (1) the geometry was inappropriate; (2) the number of hydrogen atoms or the net charge was inappropriate. Details: *** FAILURE TO LOCATE STATIONARY POINT, SCF HAS NOT CONVERGED (seems to only fail on step 1)

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)IT9R
FormulaC13H4O2
IUPAC InChI Key
HEFNNWSXXWATRW-SNVBAGLBSA-N
IUPAC InChI
InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m1/s1
IUPAC Name
(2R)-2-[4-(2-methylpropyl)phenyl]propanoic acid
Common Name(R)-(-)-Ibuprofen
Canonical SMILES (Daylight)
CC(Cc1ccc(cc1)[C@H](C(=O)O)C)C
Number of atoms19
Net Charge0
Forcefieldmultiple
Molecule ID319312
ChemSpider ID102822
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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Topology History

Similar compounds (1-11 of 11)

Molid  Formula  Iupac  Atoms  Charge  Curation  Details 
250963 C13H18O2 (2R)-2-[4-(2-methylp ... 33 0 ATB
22269 C13H18O2 (2R)-2-[4-(2-methylp ... 33 0 ATB
358845 C13H14O2 (2R)-2-[4-(2-methylp ... 29 0 ATB
341171 C13H18O2 (2R)-2-[4-(2-methylp ... 33 0 ATB
36897 C13H18O2 (2R)-2-[4-(2-methylp ... 33 0 ATB
11310 C13H17O2 (2R)-2-[4-(2-methylp ... 32 -1 ATB
358843 C13H18O2 (2R)-2-[4-(2-methylp ... 33 0 ATB
340237 C13H18O2 (2R)-2-[4-(2-methylp ... 33 0 ATB
22577 C13H17O2 (2R)-2-[4-(2-methylp ... 32 -1 ATB
342685 C13H14O2 (2R)-2-[4-(2-methylp ... 29 0 ATB
1874 C13H18O2 (2R)-2-[4-(2-methylp ... 33 0 ATB ΔGHyd
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Experimental Solvation Free Energies (0-0 of 0)