C18H15F2N3O6 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)FED3
FormulaC18H15F2N3O6
IUPAC InChI Key
NIGMYQVFOLVQLH-FQQPQTTLSA-N
IUPAC InChI
InChI=1S/C18H15F2N3O6/c19-11-2-9-12(3-13(11)21-4-8-1-7(21)5-23(8)29)22(18(20)15(25)16(18)26)6-10(14(9)24)17(27)28/h2-3,6-8,15,25,29H,1,4-5H2,(H,27,28)/t7-,8-,15-,18-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
ON1C[C@@H]2C[C@H]1CN2c1cc2c(cc1F)c(=O)c(cn2[C@@]1(F)[C@H](C1=O)O)C(=O)O
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID367001
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:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time17:58:37 (hh:mm:ss)

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Calculated Solvation Free Energy

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