5-(7-imidazol-1-ylheptyl)-2H-tetrazole | C11H18N6 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)D3T3
FormulaC11H18N6
IUPAC InChI Key
JPDVRYUKJAEVGU-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C11H19N6/c1(2-4-6-11-13-15-16-14-11)3-5-8-17-9-7-12-10-17/h7,10H,1-6,8-9H2,(H,13,14,15,16)
IUPAC Name
Common Name5-(7-imidazol-1-ylheptyl)-2H-tetrazole
Canonical SMILES (Daylight)
[nH]1nnnc1CCCCCCCN1C=[N]=CC1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID303864
ChemSpider ID23114182
ChEMBL ID 15165
Visibility Public
Molecule Tags

Force Field Parameters

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.

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Data

Current Processing StateCompleted
Total Processing Time1 day, 2:42:08 (hh:mm:ss)

ATB Pipeline Setting

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