C10H14N4O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)24XS
FormulaC10H14N4O3
IUPAC InChI Key
QFXXULWGIAPHRX-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C10H15N4O3/c15-9(14-16)7-5-11-10(12-6-7)13-8-1-3-17-4-2-8/h5-8,13,16H,1-4H2,(H,14,15)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
ONC(=O)C1=[CH]=[N]=[C](=[N]=C1)NC1CCOCC1
Number of atoms31
Net Charge0
Forcefieldmultiple
Molecule ID198530
ChEMBL ID 3655981
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.

Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time34 days, 22:59:59 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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