{2-[(7E)-10-Hydroxy-9-oxo-2,7-diazabicyclo[6.2.0]deca-1(10),7-dien-2-yl]ethylphosphonicacid | C10H13N2O5P | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)CSSY
FormulaC10H13N2O5P
IUPAC InChI Key
SKLJCALESGQVLQ-YRNVUSSQSA-N
IUPAC InChI
InChI=1S/C10H15N2O5P/c13-9-7-8(10(9)14)12(4-2-1-3-11-7)5-6-18(15,16)17/h14H,1-6H2,(H2,15,16,17)/b11-7+
IUPAC Name
Common Name{2-[(7E)-10-Hydroxy-9-oxo-2,7-diazabicyclo[6.2.0]deca-1(10),7-dien-2-yl]ethylphosphonicacid
Canonical SMILES (Daylight)
O=C1C(=C2C1=NCCCCN2CCP(=O)(O)O)O
Number of atoms31
Net Charge-2
Forcefieldmultiple
Molecule ID231245
ChemSpider ID23171648
ChEMBL ID 310445
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) 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:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time34 days, 22:59:59 (hh:mm:ss)

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