C10H11F4N2O7P | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)37V7
FormulaC10H11F4N2O7P
IUPAC InChI Key
GZDLQMAGLXOIPV-RRKCRQDMSA-N
IUPAC InChI
InChI=1S/C10H11F4N2O7P/c11-4-2-16(9(19)15-8(4)18)7-1-5(17)6(23-7)3-22-24(20,21)10(12,13)14/h2,5-7,17H,1,3H2,(H,20,21)(H,15,18,19)/t5-,6+,7+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O[C@H]1C[C@@H](O[C@@H]1CO[P@](=O)(C(F)(F)F)O)n1cc(F)c(=O)[nH]c1=O
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID342162
ChEMBL ID 3143930
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:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 16:25:53 (hh:mm:ss)

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