C8N16O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)TKJS
FormulaC8N16O4
IUPAC InChI Key
UFZRERYHCAPZKK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C8H4N16O4/c9-23-11-3-1(19-27-21-3)5-13-15-7(25-5)17-18-8-16-14-6(26-8)2-4(12-24-10)22-28-20-2/h9-10H,(H,15,17)(H,16,18)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N=[N]=Nc1nonc1c1nnc(o1)NNc1nnc(o1)c1nonc1N=[N]=N
Number of atoms28
Net Charge0
Forcefieldmultiple
Molecule ID714708
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 Time7:14:03 (hh:mm:ss)

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