Ethyl(2S,8S)-8-acetoxy-8-cyano-10-oxa-3,4,5-triazatricyclo[5.2.1.0~2,6~]dec-4-ene-3-carboxylate | C12H14N4O5 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)TOIR
FormulaC12H14N4O5
IUPAC InChI Key
TZADEKGEFMPFBJ-CDPPZIPSSA-N
IUPAC InChI
InChI=1S/C12H14N4O5/c1-3-19-11(18)16-9-7-4-12(5-13,21-6(2)17)10(20-7)8(9)14-15-16/h7-10H,3-4H2,1-2H3/t7-,8-,9-,10-,12+/m1/s1
IUPAC Name
Common NameEthyl(2S,8S)-8-acetoxy-8-cyano-10-oxa-3,4,5-triazatricyclo[5.2.1.0~2,6~]dec-4-ene-3-carboxylate
Canonical SMILES (Daylight)
CCOC(=O)N1N=N[C@@H]2[C@H]1[C@@H]1O[C@H]2[C@](C1)(C#N)OC(=O)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID335798
ChemSpider ID409001
ChEMBL ID 1982651
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2 days, 9:02:13 (hh:mm:ss)

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