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

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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) 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.

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Data

Current Processing StateCompleted
Total Processing Time1:55:05 (hh:mm:ss)

Other conformers for this molecule (1-12 of 12)

Compare All Topologies (13)RMSD Matrix (13)

Molid  Formula  Iupac  Atoms  Charge  Curation  Δ Qm Optimized Energy
(kJ.mol-1
Compare 
551984 C10H12N5O10P2 - 39 -3 ATB -0.072 Compare with
6959 C10H12N5O10P2 - 39 -3 ATB -6.395 Compare with
21739 C10H12N5O10P2 - 39 -3 ATB 4.464 Compare with
22566 C10H12N5O10P2 - 39 -3 ATB -18.264 Compare with
24564 C10H12N5O10P2 - 39 -3 ATB 2.192 Compare with
30106 C10H12N5O10P2 - 39 -3 ATB 14.580 Compare with
460238 C10H12N5O10P2 - 39 -3 ATB -27.607 Compare with
9096 C10H12N5O10P2 - 39 -3 ATB 10.512 Compare with
22393 C10H12N5O10P2 - 39 -3 ATB -7.655 Compare with
22567 C10H12N5O10P2 - 39 -3 ATB -18.566 Compare with
26050 C10H12N5O10P2 - 39 -3 ATB -14.763 Compare with
36985 C10H12N5O10P2 - 39 -3 ATB -71.203 Compare with
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Similar compounds (1-31 of 31)

Molid  Formula  Iupac  Atoms  Charge  Curation 
368730 C10H13N5O10P2 - 40 -2 ATB
22393 C10H12N5O10P2 - 39 -3 ATB
18463 C10H15N5O10P2 [(2R,3S,4R,5R)-5-(6- ... 42 0 ATB
6959 C10H12N5O10P2 - 39 -3 ATB
36985 C10H12N5O10P2 - 39 -3 ATB
572297 C10H15N5O10P2 [(2R,3S,4R,5R)-5-(6- ... 42 0 ATB
551984 C10H12N5O10P2 - 39 -3 ATB
460175 C10H13N5O10P2 - 40 -2 ATB
24564 C10H12N5O10P2 - 39 -3 ATB
369419 C10H13N5O10P2 - 40 -2 ATB
22566 C10H12N5O10P2 - 39 -3 ATB
367554 C10H14N5O10P2 - 41 -1 ATB
21739 C10H12N5O10P2 - 39 -3 ATB
308025 C10H13N5O10P2 - 40 -2 ATB
9096 C10H12N5O10P2 - 39 -3 ATB
32222 C10H15N5O10P2 [(2R,3S,4R,5R)-5-(6- ... 42 0 ATB
568499 C10H15N5O10P2 [(2R,3S,4R,5R)-5-(6- ... 42 0 ATB
30106 C10H12N5O10P2 - 39 -3 ATB
460238 C10H12N5O10P2 - 39 -3 ATB
26050 C10H12N5O10P2 - 39 -3 ATB
458519 C10H15N5O10P2 [(2R,3S,4R,5R)-5-(6- ... 42 0 ATB
22567 C10H12N5O10P2 - 39 -3 ATB
360877 C10H11N5O10P2 - 38 0 Error
306225 C10H10N5O10P2 [(2R,3S,4R,5R)-5-(6- ... 37 -2 Error
30107 C10H12N5O10P2 - 39 -3 Error
30057 C10H12N5O10P2 - 39 -3 Error
28928 C10H12N5O10P2 - 39 -3 Error
460046 C10H12N5O10P2 [(2R,3S,4R,5R)-5-(6- ... 39 0 Error
72517 C10H12N5O10P2 - 39 -3 Error
28932 C10H12N5O10P2 - 39 -3 Error
460048 C10H12N5O10P2 [(2R,3S,4R,5R)-5-(6- ... 39 0 Error
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