C9H10FN3O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)76OV
FormulaC9H10FN3O4
IUPAC InChI Key
ROSOHTSSAUZJPW-BYPJNBLXSA-N
IUPAC InChI
InChI=1S/C9H10FN3O4/c10-3-1-13-8-5(6(15)4(2-14)17-8)11-9(13)12-7(3)16/h1,4-6,8,11,14-15H,2H2/t4-,5+,6-,8-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@H]1O[C@@H]2[C@H]([C@@H]1O)NC1=[N]=[C](=O)C(=CN21)F
Number of atoms27
Net Charge0
Forcefieldmultiple
Molecule ID123946
ChEMBL ID 3250419
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:

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 Time13:40:51 (hh:mm:ss)

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Calculated Solvation Free Energy

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