glutaral | C5H8O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)DG0L
FormulaC5H8O2
IUPAC InChI Key
SXRSQZLOMIGNAQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C5H8O2/c6-4-2-1-3-5-7/h4-5H,1-3H2
IUPAC Name
Pentanedial
Common Nameglutaral
Canonical SMILES (Daylight)
O=CCCCC=O
Number of atoms15
Net Charge0
Forcefieldmultiple
Molecule ID714673
Tautomer Group IDNone
ChemSpider ID3365
ChEMBL ID 1235482
PDB hetId PTD
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) 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 Time0:59:03 (hh:mm:ss)

Other conformers for this molecule (1-16 of 16)

The highlighted row is the currently viewed molecule with the following conditions:
Green: the current molecule has the lowest QM energy in the set.
Yellow: the current molecule is within 2 kJ.mol-1 of the minimum energy.
Red: the current molecule is above 2 kJ.mol-1 of the minimum energy.

Compare All Topologies (16)RMSD Matrix (16)

Molid  Formula  Iupac  Atoms  Charge  Curation  Δ Qm Optimized Energy
(kJ.mol-1) >
Compare 
249275 C5H8O2 Pentanedial 15 0 ATB 0.000 Compare with
714675 C5H8O2 Pentanedial 15 0 ATB 4.382 Compare with
714673 C5H8O2 Pentanedial 15 0 ATB 4.384 Compare with
714672 C5H8O2 Pentanedial 15 0 ATB 4.384 Compare with
704465 C5H8O2 Pentanedial 15 0 ATB 5.495 Compare with
714677 C5H8O2 Pentanedial 15 0 ATB 5.504 Compare with
704495 C5H8O2 Pentanedial 15 0 ATB 5.699 Compare with
704374 C5H8O2 Pentanedial 15 0 ATB 7.447 Compare with
10870 C5H8O2 Pentanedial 15 0 ATB 9.512 Compare with
704460 C5H8O2 Pentanedial 15 0 ATB 10.509 Compare with
704463 C5H8O2 Pentanedial 15 0 ATB 10.511 Compare with
714669 C5H8O2 Pentanedial 15 0 ATB 10.813 Compare with
704488 C5H8O2 Pentanedial 15 0 ATB 11.345 Compare with
704467 C5H8O2 Pentanedial 15 0 ATB 11.805 Compare with
704490 C5H8O2 Pentanedial 15 0 ATB 16.530 Compare with
704492 C5H8O2 Pentanedial 15 0 ATB 16.938 Compare with
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Similar compounds (1-16 of 16)

Molid > Formula  Iupac  Atoms  Charge  Curation 
10870 C5H8O2 Pentanedial 15 0 ATB
249275 C5H8O2 Pentanedial 15 0 ATB
477954 C5H7O2 Pentanedial 14 -1 ATB
704374 C5H8O2 Pentanedial 15 0 ATB
704460 C5H8O2 Pentanedial 15 0 ATB
704463 C5H8O2 Pentanedial 15 0 ATB
704465 C5H8O2 Pentanedial 15 0 ATB
704467 C5H8O2 Pentanedial 15 0 ATB
704488 C5H8O2 Pentanedial 15 0 ATB
704490 C5H8O2 Pentanedial 15 0 ATB
704492 C5H8O2 Pentanedial 15 0 ATB
704495 C5H8O2 Pentanedial 15 0 ATB
714669 C5H8O2 Pentanedial 15 0 ATB
714672 C5H8O2 Pentanedial 15 0 ATB
714675 C5H8O2 Pentanedial 15 0 ATB
714677 C5H8O2 Pentanedial 15 0 ATB
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