MolecularOxygen | O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)_I17
FormulaO2
IUPAC InChI Key
MYMOFIZGZYHOMD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/O2/c1-2
IUPAC Name
Molecular oxygen
Common NameMolecularOxygen
Canonical SMILES (Daylight)
O=O
Number of atoms2
Net Charge0
Forcefieldmultiple
Molecule ID43
ChemSpider ID952
ChEMBL ID 1234886
PDB hetId OXY
Visibility Public
Molecule Tags Marenich et al.

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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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 Time0:16:45 (hh:mm:ss)

Other conformers for this molecule (1-2 of 2)

Compare All Topologies (3)RMSD Matrix (3)

Molid  Formula  Iupac  Atoms  Charge  Curation  Details  Δ Qm Optimized Energy
(kJ.mol-1)  		Compare 
323377 O2 Molecular oxygen 2 0 ATB 0.000 Compare with
323376 O2 Molecular oxygen 2 0 ATB 0.000 Compare with
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Similar compounds (1-2 of 2)

Molid  Formula  Iupac  Atoms  Charge  Curation  Details 
323377 O2 Molecular oxygen 2 0 ATB
323376 O2 Molecular oxygen 2 0 ATB
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Conditions of Use

ATB Pipeline Setting

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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.

Experimental Solvation Free Energies (1-1 of 1)

Solvent > Experimental Value
(kJ.mol-1)  		Experimental Uncertainty
(kJ.mol-1)  		Doi 
water -348.53 12.55 http://comp.chem.umn.edu/mnsol/
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Calculated Solvation Free Energy

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