(1R,2S,5S)-2-[5-(2-Methylphenyl)-1H-tetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one | C14H14N4O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)9NB5
FormulaC14H14N4O3
IUPAC InChI Key
LEMGOYJNKDIXDH-JKOKRWQUSA-N
IUPAC InChI
InChI=1S/C14H14N4O3/c1-8-4-2-3-5-9(8)13-15-16-17-18(13)10-6-11(19)14-20-7-12(10)21-14/h2-5,10,12,14H,6-7H2,1H3/t10-,12-,14-/m0/s1
IUPAC Name
(1R,2S,5S)-2-[5-(2-methylphenyl)tetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
Common Name(1R,2S,5S)-2-[5-(2-Methylphenyl)-1H-tetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
Canonical SMILES (Daylight)
O=C1C[C@@H]([C@H]2O[C@@H]1OC2)n1nnnc1c1ccccc1C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID337935
ChemSpider ID585569
ChEMBL ID 2094472
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, 7:26:45 (hh:mm:ss)

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