Bis[(2S)-2-ethylhexyl]phthalate | C24H38O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)HYZ3
FormulaC24H38O4
IUPAC InChI Key
BJQHLKABXJIVAM-PMACEKPBSA-N
IUPAC InChI
InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3/t19-,20-/m0/s1
IUPAC Name
Common NameBis[(2S)-2-ethylhexyl]phthalate
Canonical SMILES (Daylight)
CCCC[C@@H](COC(=O)c1ccccc1C(=O)OC[C@H](CCCC)CC)CC
Number of atoms66
Net Charge0
Forcefieldmultiple
Molecule ID613166
ChemSpider ID5414320
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) 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 Time0:03:02 (hh:mm:ss)

Other conformers for this molecule (1-26 of 26)

Compare All Topologies (27)RMSD Matrix (27)

Molid  Formula  Iupac  Atoms  Charge  Curation  Δ Qm Optimized Energy
(kJ.mol-1
Compare 
612082 C24H38O4 - 66 0 ATB N/A Compare with
612638 C24H38O4 - 66 0 ATB N/A Compare with
612645 C24H38O4 - 66 0 ATB N/A Compare with
612655 C24H38O4 - 66 0 ATB N/A Compare with
612710 C24H38O4 - 66 0 ATB N/A Compare with
612720 C24H38O4 - 66 0 ATB N/A Compare with
612825 C24H38O4 - 66 0 ATB N/A Compare with
613083 C24H38O4 - 66 0 ATB N/A Compare with
613180 C24H38O4 - 66 0 ATB N/A Compare with
613373 C24H38O4 - 66 0 ATB N/A Compare with
270023 C24H38O4 - 66 0 ATB N/A Compare with
368696 C24H38O4 - 66 0 ATB N/A Compare with
608554 C24H38O4 - 66 0 ATB N/A Compare with
612234 C24H38O4 - 66 0 ATB N/A Compare with
612639 C24H38O4 - 66 0 ATB N/A Compare with
612649 C24H38O4 - 66 0 ATB N/A Compare with
612702 C24H38O4 - 66 0 ATB N/A Compare with
612714 C24H38O4 - 66 0 ATB N/A Compare with
612808 C24H38O4 - 66 0 ATB N/A Compare with
612902 C24H38O4 - 66 0 ATB N/A Compare with
613178 C24H38O4 - 66 0 ATB N/A Compare with
613185 C24H38O4 - 66 0 ATB N/A Compare with
251029 C24H38O4 - 66 0 ATB N/A Compare with
360032 C24H38O4 - 66 0 ATB N/A Compare with
368757 C24H38O4 - 66 0 ATB N/A Compare with
608975 C24H38O4 - 66 0 ATB N/A Compare with
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Similar compounds (1-27 of 27)

Molid  Formula  Iupac  Atoms  Charge  Curation 
612234 C24H38O4 - 66 0 ATB
613180 C24H38O4 - 66 0 ATB
608975 C24H38O4 - 66 0 ATB
613083 C24H38O4 - 66 0 ATB
368757 C24H38O4 - 66 0 ATB
612825 C24H38O4 - 66 0 ATB
360032 C24H38O4 - 66 0 ATB
612720 C24H38O4 - 66 0 ATB
251029 C24H38O4 - 66 0 ATB
612710 C24H38O4 - 66 0 ATB
612655 C24H38O4 - 66 0 ATB
612645 C24H38O4 - 66 0 ATB
612638 C24H38O4 - 66 0 ATB
613185 C24H38O4 - 66 0 ATB
612082 C24H38O4 - 66 0 ATB
613178 C24H38O4 - 66 0 ATB
608554 C24H38O4 - 66 0 ATB
612902 C24H38O4 - 66 0 ATB
368696 C24H38O4 - 66 0 ATB
612808 C24H38O4 - 66 0 ATB
270023 C24H38O4 - 66 0 ATB
612714 C24H38O4 - 66 0 ATB
612702 C24H38O4 - 66 0 ATB
612649 C24H38O4 - 66 0 ATB
612639 C24H38O4 - 66 0 ATB
613373 C24H38O4 - 66 0 ATB
228723 C24O4 bis[(2S)-2-ethylhexy ... 28 0 Error
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