C10H12N5O10P2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typenucleic acid
Residue Name (RNME)ADP4
FormulaC10H12N5O10P2
IUPAC InChI Key
IXKCXKLQJZNVQF-KQYNXXCUSA-N
IUPAC InChI
InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1,11H2,(H,21,22)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O[C@@H]1[C@@H](CO[P@@](=[O-])(O[P@](=O)(O)[O-])O)O[C@H]([C@@H]1O)N1C=[N]=C2C1=[N]=[CH]=[N]=C2N
Number of atoms39
Net Charge-3
Forcefieldmultiple
Molecule ID87
PDB hetId ADP
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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Topology History

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) 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 Time1:55:05 (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  Details  Δ Qm Optimized Energy
(kJ.mol-1)  		Compare 
22567 C10H12N5O10P2 - 39 -3 ATB -18.566 Compare with
21739 C10H12N5O10P2 - 39 -3 ATB 4.464 Compare with
26050 C10H12N5O10P2 - 39 -3 ATB -14.763 Compare with
22566 C10H12N5O10P2 - 39 -3 ATB -18.264 Compare with
9096 C10H12N5O10P2 - 39 -3 ATB 10.512 Compare with
36985 C10H12N5O10P2 - 39 -3 ATB -71.203 Compare with
24564 C10H12N5O10P2 - 39 -3 ATB 2.192 Compare with
22393 C10H12N5O10P2 - 39 -3 ATB -7.655 Compare with
6959 C10H12N5O10P2 - 39 -3 ATB -6.395 Compare with
30106 C10H12N5O10P2 - 39 -3 ATB 14.580 Compare with
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Similar compounds (1-19 of 19)

Molid  Formula  Iupac  Atoms  Charge  Curation  Details 
24564 C10H12N5O10P2 - 39 -3 ATB
36985 C10H12N5O10P2 - 39 -3 ATB
30106 C10H12N5O10P2 - 39 -3 ATB
22393 C10H12N5O10P2 - 39 -3 ATB
9096 C10H12N5O10P2 - 39 -3 ATB
32222 C10H15N5O10P2 [(2R,3S,4R,5R)-5-(6- ... 42 0 ATB
22567 C10H12N5O10P2 - 39 -3 ATB
21739 C10H12N5O10P2 - 39 -3 ATB
26050 C10H12N5O10P2 - 39 -3 ATB
6959 C10H12N5O10P2 - 39 -3 ATB
22566 C10H12N5O10P2 - 39 -3 ATB
308025 C10H13N5O10P2 - 40 -2 ATB
18463 C10H15N5O10P2 [(2R,3S,4R,5R)-5-(6- ... 42 0 ATB
28928 C10H12N5O10P2 - 39 -3 Error Error
306225 C10H10N5O10P2 [(2R,3S,4R,5R)-5-(6- ... 37 -2 Error Error
30057 C10H12N5O10P2 - 39 -3 Error Error
72517 C10H12N5O10P2 - 39 -3 Error Error
30107 C10H12N5O10P2 - 39 -3 Error Error
28932 C10H12N5O10P2 - 39 -3 Error 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)

Solvent > Experimental Value
(kJ.mol-1)  		Experimental Uncertainty
(kJ.mol-1)  		Doi 
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Calculated Solvation Free Energy

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