Thymine | C5H6N2O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)F241
FormulaC5H6N2O2
IUPAC InChI Key
RWQNBRDOKXIBIV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)
IUPAC Name
5-methyl-1H-pyrimidine-2,4-dione
Common NameThymine
Canonical SMILES (Daylight)
Cc1c[nH]c(=O)[nH]c1=O
Number of atoms15
Net Charge0
Forcefieldmultiple
Molecule ID221
ChemSpider ID1103
ChEMBL ID 993
PDB hetId TDR
Visibility Public
Molecule Tags Marenich et al.

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) 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 Time3:11:05 (hh:mm:ss)

Other conformers for this molecule (1-1 of 1)

Similar compounds (1-1 of 1)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

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