UNII:4010KIX4CK | C26H42O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)NFK0
FormulaC26H42O4
IUPAC InChI Key
HBGGXOJOCNVPFY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C26H42O4/c1-21(2)15-9-5-7-13-19-29-25(27)23-17-11-12-18-24(23)26(28)30-20-14-8-6-10-16-22(3)4/h11-12,17-18,21-22H,5-10,13-16,19-20H2,1-4H3
IUPAC Name
bis(7-methyloctyl) benzene-1,2-dicarboxylate
Common NameUNII:4010KIX4CK
Canonical SMILES (Daylight)
CC(CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)C)C
Number of atoms72
Net Charge0
Forcefieldmultiple
Molecule ID606874
ChemSpider ID513622
Visibility Public
Molecule Tags

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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 Time0:05:14 (hh:mm:ss)

Other conformers for this molecule (1-15 of 15)

Compare All Topologies (16)RMSD Matrix (16)

Molid  Formula  Iupac  Atoms  Charge  Curation  Δ Qm Optimized Energy
(kJ.mol-1
Compare 
610420 C26H42O4 bis(7-methyloctyl) b ... 72 0 ATB N/A Compare with
612628 C26H42O4 bis(7-methyloctyl) b ... 72 0 ATB N/A Compare with
613376 C26H42O4 bis(7-methyloctyl) b ... 72 0 ATB N/A Compare with
268417 C26H42O4 bis(7-methyloctyl) b ... 72 0 ATB N/A Compare with
365644 C26H42O4 bis(7-methyloctyl) b ... 72 0 ATB N/A Compare with
367636 C26H42O4 bis(7-methyloctyl) b ... 72 0 ATB N/A Compare with
368700 C26H42O4 bis(7-methyloctyl) b ... 72 0 ATB N/A Compare with
600294 C26H42O4 bis(7-methyloctyl) b ... 72 0 ATB N/A Compare with
606875 C26H42O4 bis(7-methyloctyl) b ... 72 0 ATB N/A Compare with
612107 C26H42O4 bis(7-methyloctyl) b ... 72 0 ATB N/A Compare with
613067 C26H42O4 bis(7-methyloctyl) b ... 72 0 ATB N/A Compare with
270029 C26H42O4 bis(7-methyloctyl) b ... 72 0 ATB N/A Compare with
365742 C26H42O4 bis(7-methyloctyl) b ... 72 0 ATB N/A Compare with
368314 C26H42O4 bis(7-methyloctyl) b ... 72 0 ATB N/A Compare with
368764 C26H42O4 bis(7-methyloctyl) b ... 72 0 ATB N/A Compare with
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Similar compounds (1-15 of 15)

Molid  Formula  Iupac  Atoms  Charge  Curation 
365644 C26H42O4 bis(7-methyloctyl) b ... 72 0 ATB
268417 C26H42O4 bis(7-methyloctyl) b ... 72 0 ATB
613067 C26H42O4 bis(7-methyloctyl) b ... 72 0 ATB
612107 C26H42O4 bis(7-methyloctyl) b ... 72 0 ATB
606875 C26H42O4 bis(7-methyloctyl) b ... 72 0 ATB
368764 C26H42O4 bis(7-methyloctyl) b ... 72 0 ATB
368314 C26H42O4 bis(7-methyloctyl) b ... 72 0 ATB
365742 C26H42O4 bis(7-methyloctyl) b ... 72 0 ATB
270029 C26H42O4 bis(7-methyloctyl) b ... 72 0 ATB
613376 C26H42O4 bis(7-methyloctyl) b ... 72 0 ATB
612628 C26H42O4 bis(7-methyloctyl) b ... 72 0 ATB
610420 C26H42O4 bis(7-methyloctyl) b ... 72 0 ATB
600294 C26H42O4 bis(7-methyloctyl) b ... 72 0 ATB
368700 C26H42O4 bis(7-methyloctyl) b ... 72 0 ATB
367636 C26H42O4 bis(7-methyloctyl) b ... 72 0 ATB
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