C10H12F3N2O7P | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)BJOR
FormulaC10H12F3N2O7P
IUPAC InChI Key
XSCMSBRGGYQAHA-RRKCRQDMSA-N
IUPAC InChI
InChI=1S/C10H12F3N2O7P/c11-4-2-15(10(18)14-8(4)17)7-1-5(16)6(22-7)3-21-23(19,20)9(12)13/h2,5-7,9,16H,1,3H2,(H,19,20)(H,14,17,18)/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)O)n1cc(F)c(=O)[nH]c1=O
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID342161
ChEMBL ID 3143929
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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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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 17:56:05 (hh:mm:ss)

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