C15H12F2N4O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)AUSM
FormulaC15H12F2N4O2
IUPAC InChI Key
ZODIPVWDHTVCGD-ZDUSSCGKSA-N
IUPAC InChI
InChI=1S/C15H12F2N4O2/c16-8-4-1-3-7(12(8)17)13-11-9(5-2-6-10(11)22)18-14-15(19-13)21-23-20-14/h1,3-4,13H,2,5-6H2,(H,18,20)(H,19,21)/t13-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C1CCCC2=C1[C@@H](Nc1c(N2)non1)c1cccc(c1F)F
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID345877
ChEMBL ID 3438579
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 Time1 day, 9:26:04 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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