Benzylbutylphthalate | C19H20O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)CTNO
FormulaC19H20O4
IUPAC InChI Key
IRIAEXORFWYRCZ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H20O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3
IUPAC Name
O1-butyl O2-(phenylmethyl) benzene-1,2-dicarboxylate
Common NameBenzylbutylphthalate
Canonical SMILES (Daylight)
CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID613164
ChemSpider ID2257
Visibility Public
Molecule Tags

Format

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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 Time6:59:08 (hh:mm:ss)

Other conformers for this molecule (1-17 of 17)

Compare All Topologies (18)RMSD Matrix (18)

Molid  Formula  Iupac  Atoms  Charge  Curation  Δ Qm Optimized Energy
(kJ.mol-1
Compare 
479015 C19H20O4 O1-butyl O2-(phenylm ... 43 0 ATB 24.832 Compare with
604647 C19H20O4 O1-butyl O2-(phenylm ... 43 0 ATB 24.459 Compare with
612191 C19H20O4 O1-butyl O2-(phenylm ... 43 0 ATB 0.662 Compare with
612635 C19H20O4 O1-butyl O2-(phenylm ... 43 0 ATB 0.215 Compare with
612647 C19H20O4 O1-butyl O2-(phenylm ... 43 0 ATB 2.633 Compare with
612719 C19H20O4 O1-butyl O2-(phenylm ... 43 0 ATB 4.667 Compare with
299315 C19H20O4 O1-butyl O2-(phenylm ... 43 0 ATB 0.854 Compare with
365716 C19H20O4 O1-butyl O2-(phenylm ... 43 0 ATB 4.078 Compare with
368075 C19H20O4 O1-butyl O2-(phenylm ... 43 0 ATB 2.339 Compare with
600309 C19H20O4 O1-butyl O2-(phenylm ... 43 0 ATB 1.717 Compare with
612150 C19H20O4 O1-butyl O2-(phenylm ... 43 0 ATB 0.551 Compare with
612392 C19H20O4 O1-butyl O2-(phenylm ... 43 0 ATB 0.972 Compare with
612641 C19H20O4 O1-butyl O2-(phenylm ... 43 0 ATB 5.285 Compare with
612709 C19H20O4 O1-butyl O2-(phenylm ... 43 0 ATB 3.317 Compare with
268398 C19H20O4 O1-butyl O2-(phenylm ... 43 0 ATB 7.519 Compare with
365641 C19H20O4 O1-butyl O2-(phenylm ... 43 0 ATB -0.384 Compare with
365724 C19H20O4 O1-butyl O2-(phenylm ... 43 0 ATB 7.760 Compare with
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Similar compounds (1-17 of 17)

Molid  Formula  Iupac  Atoms  Charge  Curation 
600309 C19H20O4 O1-butyl O2-(phenylm ... 43 0 ATB
368075 C19H20O4 O1-butyl O2-(phenylm ... 43 0 ATB
365716 C19H20O4 O1-butyl O2-(phenylm ... 43 0 ATB
299315 C19H20O4 O1-butyl O2-(phenylm ... 43 0 ATB
612719 C19H20O4 O1-butyl O2-(phenylm ... 43 0 ATB
612647 C19H20O4 O1-butyl O2-(phenylm ... 43 0 ATB
612635 C19H20O4 O1-butyl O2-(phenylm ... 43 0 ATB
612191 C19H20O4 O1-butyl O2-(phenylm ... 43 0 ATB
604647 C19H20O4 O1-butyl O2-(phenylm ... 43 0 ATB
479015 C19H20O4 O1-butyl O2-(phenylm ... 43 0 ATB
365724 C19H20O4 O1-butyl O2-(phenylm ... 43 0 ATB
365641 C19H20O4 O1-butyl O2-(phenylm ... 43 0 ATB
268398 C19H20O4 O1-butyl O2-(phenylm ... 43 0 ATB
612709 C19H20O4 O1-butyl O2-(phenylm ... 43 0 ATB
612641 C19H20O4 O1-butyl O2-(phenylm ... 43 0 ATB
612392 C19H20O4 O1-butyl O2-(phenylm ... 43 0 ATB
612150 C19H20O4 O1-butyl O2-(phenylm ... 43 0 ATB
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