C8H12N5O6P | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)QMTC
FormulaC8H12N5O6P
IUPAC InChI Key
PNHXXZWJOCFYFI-YJEMDFIKSA-N
IUPAC InChI
InChI=1S/C8H15N5O6P/c9-7-11-5-4(6(14)12-7)10-8(15)13(5)1-2-19-3-20(16,17)18/h4,8,10,15H,1-3,9H2,(H,12,14)(H2,16,17,18)/t4?,8-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C1NC(=[N]=C2[C@@H]1N[C@H](N2CCOCP(=O)(O)O)O)N
Number of atoms32
Net Charge-2
Forcefieldmultiple
Molecule ID275771
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.

Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time4 days, 12:33:13 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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