[5-(2-Cyano-5-isobutyl-1,3-thiazol-4-yl)-2-furyl]phosphonicacid | C12H13N2O4PS | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)PDNA
FormulaC12H13N2O4PS
IUPAC InChI Key
UFBXPSQCARBPQA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H14N2O4PS/c1-7(2)5-9-12(14-10(6-13)20-9)8-3-4-11(18-8)19(15,16)17/h3-4,7,9H,5H2,1-2H3,(H2,15,16,17)
IUPAC Name
Common Name[5-(2-Cyano-5-isobutyl-1,3-thiazol-4-yl)-2-furyl]phosphonicacid
Canonical SMILES (Daylight)
CC(CC1=[C](=[N]=C(S1)C#N)c1ccc(o1)P(=O)(O)O)C
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID249606
ChemSpider ID26391497
ChEMBL ID 1649985
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 Time1 day, 4:54:22 (hh:mm:ss)

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Calculated Solvation Free Energy

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