(R)-(-)-Ibuprofen | C13H18O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)4CYF
FormulaC13H18O2
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 atoms33
Net Charge0
Forcefieldmultiple
Molecule ID341171
ChemSpider ID102822
ChEMBL ID 427526
Visibility Public
Molecule Tags alkane ATB3.0 validation carboxylic acid phenyl SAMPL2

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

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.

Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time14:06:05 (hh:mm:ss)

Other conformers for this molecule (1-5 of 5)

Compare All Topologies (6)RMSD Matrix (6)

Molid  Formula  Iupac  Atoms  Charge  Curation  Details  Δ Qm Optimized Energy
(kJ.mol-1
Compare 
36897 C13H18O2 (2R)-2-[4-(2-methylp ... 33 0 ATB 3.898 Compare with
340237 C13H18O2 (2R)-2-[4-(2-methylp ... 33 0 ATB 10.621 Compare with
22269 C13H18O2 (2R)-2-[4-(2-methylp ... 33 0 ATB 14.921 Compare with
250963 C13H18O2 (2R)-2-[4-(2-methylp ... 33 0 ATB -0.363 Compare with
1874 C13H18O2 (2R)-2-[4-(2-methylp ... 33 0 ATB ΔGHyd -0.618 Compare with
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Similar compounds (1-9 of 9)

Molid  Formula  Iupac  Atoms  Charge  Curation  Details 
342685 C13H14O2 (2R)-2-[4-(2-methylp ... 29 0 ATB
250963 C13H18O2 (2R)-2-[4-(2-methylp ... 33 0 ATB
22269 C13H18O2 (2R)-2-[4-(2-methylp ... 33 0 ATB
340237 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
22577 C13H17O2 (2R)-2-[4-(2-methylp ... 32 -1 ATB
319312 C13H4O2 (2R)-2-[4-(2-methylp ... 19 0 Error Error
1874 C13H18O2 (2R)-2-[4-(2-methylp ... 33 0 ATB ΔGHyd
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ATB Pipeline Setting

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Experimental Solvation Free Energies (1-1 of 1)

Calculated Solvation Free Energy

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