C10H15N6O12P3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)XG4
FormulaC10H15N6O12P3
IUPAC InChI Key
DBLLSIGLPXLWBV-KVQBGUIXSA-N
IUPAC InChI
InChI=1S/C10H17N6O12P3/c11-10-13-8-7(9(18)14-10)12-3-16(8)6-1-4(17)5(27-6)2-26-29(19,20)15-30(21,22)28-31(23,24)25/h3-6,17H,1-2,11H2,(H,14,18)(H2,23,24,25)(H3,15,19,20,21,22)/t4-,5+,6+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O[C@H]1C[C@@H](O[C@@H]1CO[P@@](=O)(N[P@](=O)(O[P@@](=[O-])(O)[O-])O)O)N1C=[N]=C2C1=[N]=C(N)NC2=O
Number of atoms46
Net Charge-2
Forcefieldmultiple
Molecule ID10359
PDB hetId XG4
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

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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 Time2 days, 18:33:45 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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