Flavinmononucleotide | C17H21N4O9P | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)DTG9
FormulaC17H21N4O9P
IUPAC InChI Key
WVWNLVLXDGTTOP-VUVBPFHSSA-N
IUPAC InChI
InChI=1S/C17H24N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3,8,10-12,14,22-24H,4-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t8-,10+,11-,12+,14-/m0/s1
IUPAC Name
Common NameFlavinmononucleotide
Canonical SMILES (Daylight)
O[C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)CN1[C@@H]2C[C@H](C)C(=CC2=[N]=C2C1=[N]=[C](=O)NC2=O)C
Number of atoms52
Net Charge0
Forcefieldmultiple
Molecule ID330902
ChemSpider ID559060
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 Time0:04:08 (hh:mm:ss)

Other conformers for this molecule (1-2 of 2)

Similar compounds (1-2 of 2)

Molid  Formula  Iupac  Atoms  Charge  Curation  Details 
327966 C17H21N4O9P - 52 0 ATB
332432 C17H21N4O9P - 52 0 ATB
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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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