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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Fragment-Based Charges

Available charge assignments

OFraMP_ID: 19

OFraMP_hash: 70167

Total charge: 0
O1: -1.000
O2: 1.000
Equivalent atoms within the molecule as predicted by the ATB algorithm. Atom name and unique equivalence class integer code (in brackets) is given for each atom. Node color also maps to the equivalence class.<br>Click to toggle size.

Fig 1. Equivalent atoms within the molecule as predicted by the ATB algorithm. Atom name and unique equivalence class integer code (in brackets) is given for each atom. Node color also maps to the equivalence class.
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Coordinate and Topology Files

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)

Similar compounds (1-8 of 8)

Molid  Formula  Iupac  Atoms  Charge  Curation  Details 
323377 O2 Molecular oxygen 2 0 ATB
323376 O2 Molecular oxygen 2 0 ATB
366699 O2 - 2 -1 Error Error
362102 O2 - 2 -1 Error Error
363207 O2 - 2 -1 Error Error
362100 O2 - 2 -1 Error Error
363206 O2 - 2 -1 Error Error
362099 O2 - 2 -1 Error Error
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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)

Calculated Solvation Free Energy

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