C11H12N3O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)PHXK
FormulaC11H12N3O5
IUPAC InChI Key
CGUHAXNTXCUBID-SPTMCIFVSA-N
IUPAC InChI
InChI=1S/C11H14N3O5/c15-2-5-8(16)9(17)10(19-5)4-1-12-7-6(4)13-3-14-11(7)18/h1,4-5,7-10,15-17H,2-3H2/t4-,5-,7-,8-,9-,10+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)[C@@H]1C=N[C@@H]2C1=NCN=[C]2=O
Number of atoms31
Net Charge-1
Forcefieldmultiple
Molecule ID219285
ChEMBL ID 3144076
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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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:

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Data

Current Processing StateCompleted
Total Processing Time34 days, 22:59:59 (hh:mm:ss)

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