333R6F6T3N | C9H12O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)CXLH
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 Name333R6F6T3N
Canonical SMILES (Daylight)
CCCc1ccccc1O
Number of atoms22
Net Charge0
Forcefieldmultiple
Molecule ID306607
ChemSpider ID12050
Visibility Public
Molecule Tags

Force Field Parameters

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 Time9:04:22 (hh:mm:ss)

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

Similar compounds (1-11 of 11)

Molid  Formula  Iupac  Atoms  Charge  Curation  Details 
22088 C9H12O 2-Propylphenol 22 0 ATB
36583 C9H12O 2-Propylphenol 22 0 ATB
19867 C9H12O 2-Propylphenol 22 0 ATB
317500 C9H12O 2-Propylphenol 22 0 ATB
26718 C9H12O 2-Propylphenol 22 0 ATB
268633 C9H12O 2-Propylphenol 22 0 ATB
73129 C9H11O 2-Propylphenol 21 0 Error Error
299313 C9O 2-Propylphenol 10 2 Error Error
219228 C9H8O 2-Propylphenol 18 0 Error Error
299312 C9O 2-Propylphenol 10 1 Error Error
86605 C9H11O 2-Propylphenol 21 0 Error Error
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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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