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

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)DTG9
FormulaC17H21N4O9P
IUPAC InChI Key
BIHZDBJSJPSXQB-CMGMYYOESA-N
IUPAC InChI
InChI=1S/C17H22N4O9P/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/h3-4,10-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t10?,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(C)C(=CC2=[N]=C2C1=[N]=[C](=O)NC2=O)C
Number of atoms52
Net Charge0
Forcefieldmultiple
Molecule ID330902
ChemSpider ID559060
ChEMBL ID 1201794
PDB hetId FMN
Visibility Public
Molecule Tags

Force Field Parameters

Molecular Dynamics (MD) Files

Generating ...

X-Ray - Docking Files

Generating ...

NMR Parameters

1H NMR Spectrum

Generating ...

Topology History

Processing Information

QM Processing Stage

Click table to toggle details.

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 (1-7 of 7)

Compare All Topologies (8)RMSD Matrix (8)

Molid  Formula  Iupac  Atoms  Charge  Curation  Details  Δ Qm Optimized Energy
(kJ.mol-1
Compare 
302709 C17H21N4O9P - 52 0 ATB N/A Compare with
26319 C17H21N4O9P - 52 0 ATB N/A Compare with
332432 C17H21N4O9P - 52 0 ATB N/A Compare with
271543 C17H21N4O9P - 52 0 ATB N/A Compare with
4927 C17H21N4O9P - 52 0 ATB N/A Compare with
327966 C17H21N4O9P - 52 0 ATB N/A Compare with
32235 C17H21N4O9P - 52 0 ATB N/A Compare with
Previous Page Next Page

Similar compounds (1-12 of 12)

Molid  Formula  Iupac  Atoms  Charge  Curation  Details 
26319 C17H21N4O9P - 52 0 ATB
9110 C17H19N4O9P - 50 -2 ATB
302709 C17H21N4O9P - 52 0 ATB
37051 C17H20N4O9P - 51 -1 ATB
332432 C17H21N4O9P - 52 0 ATB
22532 C17H19N4O9P - 50 -2 ATB
4927 C17H21N4O9P - 52 0 ATB
271543 C17H21N4O9P - 52 0 ATB
32235 C17H21N4O9P - 52 0 ATB
327966 C17H21N4O9P - 52 0 ATB
16374 C17H19N4O9P - 50 -2 ATB
102000 C17H20N4O9P - 51 -1 Error Error
Previous Page Next Page

ATB Pipeline Setting

Access to this feature is currently restricted

The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.

Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation