C10H16N5O13P3 | MD Topology | NMR | X-Ray

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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) 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 StateTemplate
Total Processing Time6 days, 15:51:26 (hh:mm:ss)
Error recordedB3LYP/6-31G* level geometry optimisation step failed. This is most likely due to a problem with the molecule's geometry or net charge. Details: *** FAILURE TO LOCATE STATIONARY POINT, TOO MANY STEPS TAKEN

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)990N
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 ID32227
ChEMBL ID 14249
Clinial Phase (ChEMBL) 2
PDB hetId ATP
Visibility Public
Molecule Tags

Format

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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Fragment-Based Charges

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

Topology History

Other conformers for this molecule (1-11 of 11)

Compare All Topologies (12)RMSD Matrix (12)

Molid  Formula  Iupac  Atoms  Charge  Curation  Δ Qm Optimized Energy
(kJ.mol-1
Compare 
103002 C10H16N5O13P3 - 47 0 ATB -24.267 Compare with
342560 C10H16N5O13P3 - 47 0 ATB -30.418 Compare with
517125 C10H16N5O13P3 - 47 0 ATB -112.063 Compare with
35629 C10H16N5O13P3 - 47 0 ATB -45.492 Compare with
36067 C10H16N5O13P3 - 47 0 ATB -68.037 Compare with
36179 C10H16N5O13P3 - 47 0 ATB -52.248 Compare with
253548 C10H16N5O13P3 - 47 0 ATB -45.630 Compare with
367428 C10H16N5O13P3 - 47 0 ATB -21.165 Compare with
24624 C10H16N5O13P3 - 47 0 ATB -32.723 Compare with
35819 C10H16N5O13P3 - 47 0 ATB -11.790 Compare with
36159 C10H16N5O13P3 - 47 0 ATB -67.451 Compare with
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Similar compounds (1-45 of 45)

Molid  Formula  Iupac  Atoms  Charge  Curation 
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
36067 C10H16N5O13P3 - 47 0 ATB
356610 C10H13N5O13P3 [(2R,3S,4R,5R)-5-(6- ... 44 -3 ATB
35629 C10H16N5O13P3 - 47 0 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
361842 C10H13N5O13P3 [(2R,3S,4R,5R)-5-(6- ... 44 -3 ATB
9104 C10H12N5O13P3 - 43 -4 ATB
103002 C10H16N5O13P3 - 47 0 ATB
357876 C10H11N5O13P3 [(2R,3S,4R,5R)-5-(6- ... 42 -3 ATB
36159 C10H16N5O13P3 - 47 0 ATB
357609 C10H14N5O13P3 [(2R,3S,4R,5R)-5-(6- ... 45 0 ATB
35819 C10H16N5O13P3 - 47 0 ATB
573305 C10H12N5O13P3 - 43 -4 ATB
342560 C10H16N5O13P3 - 47 0 ATB
517125 C10H16N5O13P3 - 47 0 ATB
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
246246 C10H12N5O13P3 - 43 -4 Error
361841 C10H13N5O13P3 - 44 -1 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
34311 C10H12N5O13P3 - 43 -4 Error
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
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ATB Pipeline Setting

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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)