C10H14N6O12P3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)WQP8
FormulaC10H14N6O12P3
IUPAC InChI Key
VBCLYNFDRJWXOL-KQYNXXCUSA-N
IUPAC InChI
InChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1,11H2,(H,24,25)(H4,15,19,20,21,22,23)/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)(NP(=O)(O)O)O)O)O[C@H]([C@@H]1O)N1C=[N]=C2C1=[N]=[CH]=[N]=C2N
Number of atoms45
Net Charge-3
Forcefieldmultiple
Molecule ID27203
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 Time5 days, 5:28:15 (hh:mm:ss)

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