N-(7-Carboxyheptyl)imidazole | C11H16N2O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)8BQD
FormulaC11H16N2O2
IUPAC InChI Key
OUQGDTNNZRAKIB-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C11H18N2O2/c14-11(15)6-4-2-1-3-5-8-13-9-7-12-10-13/h7,9-10H,1-6,8H2,(H,14,15)
IUPAC Name
8-imidazol-1-yloctanoic acid
Common NameN-(7-Carboxyheptyl)imidazole
Canonical SMILES (Daylight)
OC(=O)CCCCCCCn1cncc1
Number of atoms31
Net Charge-2
Forcefieldmultiple
Molecule ID240458
ChemSpider ID111830
ChEMBL ID 1191015
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 (ωB97X/6-31G*) DFT (ωB97X/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 Time34 days, 22:59:59 (hh:mm:ss)

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Calculated Solvation Free Energy

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