Fasiplon | C13H15N5O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)C6MW
FormulaC13H15N5O2
IUPAC InChI Key
UPLMFVKILYYPCX-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H16N5O2/c1-5-9-7(2)18-6-10(11-14-8(3)20-17-11)15-13(18)16-12(9)19-4/h5-6H2,1-4H3
IUPAC Name
Common NameFasiplon
Canonical SMILES (Daylight)
COC1=[N]=[C]2=[N]=C(CN2C(=C1CC)C)[C]1=NOC(=[N]=1)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID306478
ChemSpider ID181047
ChEMBL ID 62735
Visibility Public
Molecule Tags

Force Field Parameters

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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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) 1000 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.

Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time1 day, 10:36:16 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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