C9H16N3O6P | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)YM63
FormulaC9H16N3O6P
IUPAC InChI Key
JICQICDNOSWNFI-BQBZGAKWSA-N
IUPAC InChI
InChI=1S/C9H16N3O6P/c1-6(13)7(4-19(15,16)17)18-5-12-3-2-8(10)11-9(12)14/h2-3,6-7,13H,4-5,10H2,1H3,(H2,15,16,17)/t6-,7-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[C@@H]([C@H](CP(=O)(O)O)OCN1C=CC(=[N]=[C]1=O)N)O
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID303852
ChEMBL ID 275871
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 Time1 day, 13:30:42 (hh:mm:ss)

Similar compounds (1-1 of 1)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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