Azelaicacid | C9H14O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)70GX
FormulaC9H14O4
IUPAC InChI Key
BDJRBEYXGGNYIS-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)
IUPAC Name
Nonanedioic acid
Common NameAzelaicacid
Canonical SMILES (Daylight)
OC(=O)CCCCCCCC(=O)O
Number of atoms27
Net Charge-2
Forcefieldmultiple
Molecule ID101884
ChemSpider ID2179
ChEMBL ID 1238
Clinial Phase (ChEMBL) 4
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 Time9:07:51 (hh:mm:ss)

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

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 (2)RMSD Matrix (2)

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Tautomers/Stereoisomers of this Compound

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 50 kJ.mol-1 of the minimum energy.
Red: the current molecule is above 50 kJ.mol-1 of the minimum energy.

Molid  Formula  Iupac  Atoms  Charge  Δ Qm Energy (PCM) (kJ.mol-1) > Qm Energy (Vacuum) (kJ.mol-1 Qm Energy (PCM) (kJ.mol-1 Energy Difference (Pcm - Vacuum) (kJ.mol-1

The current molecule is the lowest energy tautomer/stereoisomer.

Molid  Formula  Iupac  Atoms  Charge  Δ Qm Energy (PCM) (kJ.mol-1) > Qm Energy (Vacuum) (kJ.mol-1 Qm Energy (PCM) (kJ.mol-1 Energy Difference (Pcm - Vacuum) (kJ.mol-1
Molid  Formula  Iupac  Atoms  Charge  Δ Qm Energy (PCM) (kJ.mol-1) > Qm Energy (Vacuum) (kJ.mol-1 Qm Energy (PCM) (kJ.mol-1 Energy Difference (Pcm - Vacuum) (kJ.mol-1

***All QM calculations performed using b3lyp/6-31g(d) DFT method. Solvent calculations performed using implicit PCM model.

Similar compounds (1-10 of 10)

Molid > Formula  Iupac  Atoms  Charge  Curation 
36766 C9H16O4 Nonanedioic acid 29 0 ATB
370605 C9H16O4 Nonanedioic acid 29 0 ATB
574058 C9H14O4 Nonanedioic acid 27 -2 ATB
584772 C9H14O4 Nonanedioic acid 27 -2 ATB
584776 C9H15O4 Nonanedioic acid 28 -1 ATB
750819 C9H14O4 Nonanedioic acid 27 -2 ATB
750820 C9H15O4 Nonanedioic acid 28 -1 ATB
750823 C9H13O4 Nonanedioic acid 26 -3 ATB
750824 C9H13O4 Nonanedioic acid 26 -3 ATB
1161886 C9H16O4 Nonanedioic acid 29 0 ATB
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Experimental Solvation Free Energies (0-0 of 0)

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