2-Propylphenol | C9H12O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)WX56
FormulaC9H12O
IUPAC InChI Key
LCHYEKKJCUJAKN-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C9H12O/c1-2-5-8-6-3-4-7-9(8)10/h3-4,6-7,10H,2,5H2,1H3
IUPAC Name
2-Propylphenol
Common Name2-Propylphenol
Canonical SMILES (Daylight)
CCCc1ccccc1O
Number of atoms22
Net Charge0
Forcefieldmultiple
Molecule ID342699
ChemSpider ID12050
ChEMBL ID 225569
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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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) 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 StateCompleted
Total Processing Time3:45:55 (hh:mm:ss)

Other conformers for this molecule (1-10 of 10)

Compare All Topologies (11)RMSD Matrix (11)

Molid  Formula  Iupac  Atoms  Charge  Curation  Details  Δ Qm Optimized Energy
(kJ.mol-1
Compare 
365419 C9H12O 2-Propylphenol 22 0 ATB 0.002 Compare with
317500 C9H12O 2-Propylphenol 22 0 ATB 3.177 Compare with
36583 C9H12O 2-Propylphenol 22 0 ATB 0.022 Compare with
19867 C9H12O 2-Propylphenol 22 0 ATB 3.190 Compare with
359334 C9H12O 2-Propylphenol 22 0 ATB -3.241 Compare with
306607 C9H12O 2-Propylphenol 22 0 ATB -3.442 Compare with
26718 C9H12O 2-Propylphenol 22 0 ATB 2.597 Compare with
338382 C9H12O 2-Propylphenol 22 0 ATB -0.013 Compare with
268633 C9H12O 2-Propylphenol 22 0 ATB 0.008 Compare with
22088 C9H12O 2-Propylphenol 22 0 ATB -3.417 Compare with
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Similar compounds (1-16 of 16)

Molid  Formula  Iupac  Atoms  Charge  Curation  Details 
317500 C9H12O 2-Propylphenol 22 0 ATB
36583 C9H12O 2-Propylphenol 22 0 ATB
19867 C9H12O 2-Propylphenol 22 0 ATB
359334 C9H12O 2-Propylphenol 22 0 ATB
306607 C9H12O 2-Propylphenol 22 0 ATB
26718 C9H12O 2-Propylphenol 22 0 ATB
268633 C9H12O 2-Propylphenol 22 0 ATB
365419 C9H12O 2-Propylphenol 22 0 ATB
338382 C9H12O 2-Propylphenol 22 0 ATB
22088 C9H12O 2-Propylphenol 22 0 ATB
299312 C9O 2-Propylphenol 10 1 Error Error
86605 C9H11O 2-Propylphenol 21 0 Error Error
73129 C9H11O 2-Propylphenol 21 0 Error Error
299313 C9O 2-Propylphenol 10 2 Error Error
365256 C9H5O 2-Propylphenol 15 0 Error Error
219228 C9H8O 2-Propylphenol 18 0 Error Error
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