Ethyl[5-(3-methoxyphenyl)-2H-tetrazol-2-yl]acetate | C12H14N4O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)XMPY
FormulaC12H14N4O3
IUPAC InChI Key
JIPMPQNKYCCCOF-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H15N4O3/c1-3-19-11(17)8-16-14-12(13-15-16)9-5-4-6-10(7-9)18-2/h4-7,15H,3,8H2,1-2H3
IUPAC Name
ethyl 2-[5-(3-methoxyphenyl)tetrazol-2-yl]acetate
Common NameEthyl[5-(3-methoxyphenyl)-2H-tetrazol-2-yl]acetate
Canonical SMILES (Daylight)
CCOC(=O)CN1N=[N]=[C](=N1)c1cccc(c1)OC
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID250507
ChemSpider ID568182
ChEMBL ID 1731709
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 Time21:34:12 (hh:mm:ss)

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Calculated Solvation Free Energy

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