C13H15N3O5PS | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typenucleic acid
Residue Name (RNME)742V
FormulaC13H15N3O5PS
IUPAC InChI Key
LZGOJPMONNHYAK-ZIDZYHNGSA-N
IUPAC InChI
InChI=1S/C13H18N3O5PS/c1-6-5-16(11(17)15-9(6)14)8-4-12(18)2-7-3-13(7,10(12)20-8)21-22(19)23/h5,7-8,10,18,22H,2-4,14H2,1H3,(H,19,23)/t7-,8-,10+,12+,13-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
S[P@@H](=O)O[C@]12C[C@H]1C[C@]1(O)C[C@@H](O[C@H]21)N1C=C(C(=[N]=[C]1=O)N)C
Number of atoms38
Net Charge-1
Forcefieldmultiple
Molecule ID358356
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

Generating ...

X-Ray - Docking Files

Generating ...

NMR Parameters

1H NMR Spectrum

Generating ...

Fragment-Based Charges

No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.

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) 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 Time2 days, 16:18:10 (hh:mm:ss)

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.

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation