FLAVIN-N7PROTONATED-ADENINEDINUCLEOTIDE | C27H33N9O15P2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)4WXA
FormulaC27H33N9O15P2
IUPAC InChI Key
GOOBYUFWEWJOSL-UYBVJOGSSA-N
IUPAC InChI
InChI=1S/C27H34N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h4,8-9,14-16,19-21,26,37-41H,3,5-7,28H2,1-2H3,(H,44,45)(H,46,47)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
IUPAC Name
Common NameFLAVIN-N7PROTONATED-ADENINEDINUCLEOTIDE
Canonical SMILES (Daylight)
O[C@@H]([C@H]([C@H](CN1C2=CC(=C(CC2=[N]=C2C1=[N]=[C](=O)NC2=O)C)C)O)O)CO[P@@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N1C=[N]=C2C1=[N]=[CH]=[N]=C2N)O)O
Number of atoms86
Net Charge0
Forcefieldmultiple
Molecule ID330462
ChemSpider ID26329699
Visibility Public
Molecule Tags

Force Field Parameters

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 Time0:08:15 (hh:mm:ss)

Other conformers for this molecule (1-7 of 7)

Compare All Topologies (8)RMSD Matrix (8)

Molid  Formula  Iupac  Atoms  Charge  Curation  Details  Δ Qm Optimized Energy
(kJ.mol-1
Compare 
330116 C27H33N9O15P2 - 86 0 ATB N/A Compare with
327967 C27H33N9O15P2 - 86 0 ATB N/A Compare with
330853 C27H33N9O15P2 - 86 0 ATB N/A Compare with
330112 C27H33N9O15P2 - 86 0 ATB N/A Compare with
330117 C27H33N9O15P2 - 86 0 ATB N/A Compare with
330110 C27H33N9O15P2 - 86 0 ATB N/A Compare with
332433 C27H33N9O15P2 - 86 0 ATB N/A Compare with
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Similar compounds (1-12 of 12)

Molid  Formula  Iupac  Atoms  Charge  Curation  Details 
332433 C27H33N9O15P2 - 86 0 ATB
324240 C27H19N9O15P2 - 72 -2 ATB
330117 C27H33N9O15P2 - 86 0 ATB
330110 C27H33N9O15P2 - 86 0 ATB
330116 C27H33N9O15P2 - 86 0 ATB
327967 C27H33N9O15P2 - 86 0 ATB
330853 C27H33N9O15P2 - 86 0 ATB
330112 C27H33N9O15P2 - 86 0 ATB
226159 C27H31N9O15P2 - 84 -1 Error Error
332042 C27H31N9O15P2 - 84 -1 Error Error
232402 C27H31N9O15P2 - 84 -1 Error Error
226447 C27H31N9O15P2 - 84 -1 Error Error
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ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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