C21H30N7O17P3 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)2JXL
FormulaC21H30N7O17P3
IUPAC InChI Key
WRSVAPZFRMFINK-MTKBYBFRSA-N
IUPAC InChI
InChI=1S/C21H34N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h7-11,13-16,20-21,29-31H,1-6,22H2,(H2,23,32)(H,36,37)(H,38,39)(H2,33,34,35)/t9-,10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O[C@@H]1[C@H](O)[C@H](O[C@H]1N1CCC[C@H](C1)C(=O)N)CO[P@@](=[O-])(O[P@](=[O-])(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O[P@](=[O-])(O)[O-])N1C=[N]=C2C1=[N]=[CH]=[N]=C2N)O)O
Number of atoms78
Net Charge-4
Forcefieldmultiple
Molecule ID1801075
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 Time0:06:05 (hh:mm:ss)

ATB Pipeline Setting

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation

Conditions of Use