C10H16N5O13P3 | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)A1S0
FormulaC10H16N5O13P3
IUPAC InChI Key
CRGDGGQCXKQNDY-KQYNXXCUSA-N
IUPAC InChI
InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1,11H2,(H,21,22)(H,23,24)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O[C@@H]1[C@@H](COP23(O)OP(O2)(O3)(O)OP(=O)(O)O)O[C@H]([C@@H]1O)N1C=[N]=C2C1=[N]=[CH]=[N]=C2N
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID36159
ChEMBL ID 14249
Clinial Phase (ChEMBL) 2
PDB hetId ATP
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, 10:39:18 (hh:mm:ss)

Other conformers for this molecule (1-10 of 10)

Compare All Topologies (11)RMSD Matrix (11)

Molid  Formula  Iupac  Atoms  Charge  Curation  Δ Qm Optimized Energy
(kJ.mol-1
Compare 
103002 C10H16N5O13P3 - 47 0 ATB 43.184 Compare with
342560 C10H16N5O13P3 - 47 0 ATB 37.033 Compare with
517125 C10H16N5O13P3 - 47 0 ATB -44.612 Compare with
24624 C10H16N5O13P3 - 47 0 ATB 34.728 Compare with
35819 C10H16N5O13P3 - 47 0 ATB 55.661 Compare with
36179 C10H16N5O13P3 - 47 0 ATB 15.204 Compare with
253548 C10H16N5O13P3 - 47 0 ATB 21.822 Compare with
367428 C10H16N5O13P3 - 47 0 ATB 46.287 Compare with
35629 C10H16N5O13P3 - 47 0 ATB 21.959 Compare with
36067 C10H16N5O13P3 - 47 0 ATB -0.586 Compare with
Previous Page Next Page

Similar compounds (1-45 of 45)

Molid  Formula  Iupac  Atoms  Charge  Curation 
325575 C10H12N5O13P3 - 43 -4 ATB
26844 C10H13N5O13P3 [(2R,3S,4R,5R)-5-(6- ... 44 -3 ATB
24624 C10H16N5O13P3 - 47 0 ATB
20684 C10H12N5O13P3 - 43 -4 ATB
365521 C10H13N5O13P3 [(2R,3S,4R,5R)-5-(6- ... 44 -3 ATB
253548 C10H16N5O13P3 - 47 0 ATB
17641 C10H12N5O13P3 - 43 -4 ATB
363171 C10H13N5O13P3 [(2R,3S,4R,5R)-5-(6- ... 44 -3 ATB
51 C10H12N5O13P3 - 43 -4 ATB
36179 C10H16N5O13P3 - 47 0 ATB
357728 C10H13N5O13P3 [(2R,3S,4R,5R)-5-(6- ... 44 -3 ATB
35819 C10H16N5O13P3 - 47 0 ATB
356610 C10H13N5O13P3 [(2R,3S,4R,5R)-5-(6- ... 44 -3 ATB
305798 C10H12N5O13P3 - 43 -4 ATB
26831 C10H13N5O13P3 [(2R,3S,4R,5R)-5-(6- ... 44 -3 ATB
370160 C10H13N5O13P3 [(2R,3S,4R,5R)-5-(6- ... 44 -3 ATB
20713 C10H12N5O13P3 - 43 -4 ATB
367428 C10H16N5O13P3 - 47 0 ATB
253674 C10H12N5O13P3 - 43 -4 ATB
20683 C10H12N5O13P3 - 43 -4 ATB
9104 C10H12N5O13P3 - 43 -4 ATB
361842 C10H13N5O13P3 [(2R,3S,4R,5R)-5-(6- ... 44 -3 ATB
103002 C10H16N5O13P3 - 47 0 ATB
357876 C10H11N5O13P3 [(2R,3S,4R,5R)-5-(6- ... 42 -3 ATB
36067 C10H16N5O13P3 - 47 0 ATB
357609 C10H14N5O13P3 [(2R,3S,4R,5R)-5-(6- ... 45 0 ATB
35629 C10H16N5O13P3 - 47 0 ATB
573305 C10H12N5O13P3 - 43 -4 ATB
342560 C10H16N5O13P3 - 47 0 ATB
517125 C10H16N5O13P3 - 47 0 ATB
479114 C10H12N5O13P3 [(2R,3S,4R,5R)-5-(6- ... 43 0 Error
304818 C10H12N5O13P3 [(2R,3S,4R,5R)-5-(6- ... 43 -3 Error
367983 C10H12N5O13P3 - 43 -4 Error
271918 C10H13N5O13P3 [(2R,3S,4R,5R)-5-(6- ... 44 -3 Error
246246 C10H12N5O13P3 - 43 -4 Error
361841 C10H13N5O13P3 - 44 -1 Error
34311 C10H12N5O13P3 - 43 -4 Error
573304 C10H12N5O13P3 - 43 4 Error
340235 C10H10N5O13P3 - 41 0 Error
29013 C10H12N5O13P3 - 43 -4 Error
479207 C10H12N5O13P3 [(2R,3S,4R,5R)-5-(6- ... 43 0 Error
302772 C10H10N5O13P3 - 41 -4 Error
364494 C10H12N5O13P3 [(2R,3S,4R,5R)-5-(6- ... 43 0 Error
248881 C10H12N5O13P3 [(2R,3S,4R,5R)-5-(6- ... 43 -3 Error
32227 C10H16N5O13P3 - 47 0 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

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation