C12H11N5O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)KTSE
FormulaC12H11N5O6
IUPAC InChI Key
CLOAIECGRJCYIJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H13N5O6/c1-2-23-12(19)8-6-13-14-11(8)15-16(20)9-5-7(17(21)22)3-4-10(9)18/h3-6,8,18,20H,2H2,1H3,(H,14,15)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Oc1c(N(O)/N=C\2/[C@@H](C=NN2)C(=O)OCC)cc(N(=O)=O)cc1
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID275297
ChEMBL ID 484192
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:

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 Time1 day, 19:46:14 (hh:mm:ss)

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