2-(Methylsulfanyl)-7-(1,2,3,4-tetrahydroxybutyl)-4(1H)-pteridinone | C11H14N4O5S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)MLG1
FormulaC11H14N4O5S
IUPAC InChI Key
YWMPFEAQTXVIRR-NJUXHZRNSA-N
IUPAC InChI
InChI=1S/C11H14N4O5S/c1-21-11-14-9-6(10(20)15-11)12-2-4(13-9)7(18)8(19)5(17)3-16/h2,5,7-8,16-19H,3H2,1H3,(H,15,20)/t5-,7-,8+/m1/s1
IUPAC Name
Common Name2-(Methylsulfanyl)-7-(1,2,3,4-tetrahydroxybutyl)-4(1H)-pteridinone
Canonical SMILES (Daylight)
OC[C@H]([C@@H]([C@@H]([C]1=[CH]=[N]=C2[C](=[N]=1)=[N]=C(NC2=O)SC)O)O)O
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID335232
ChemSpider ID4577070
ChEMBL ID 1967499
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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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.

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Data

Current Processing StateCompleted
Total Processing Time1 day, 14:50:55 (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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