C12H15N5O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)61WS
FormulaC12H15N5O3
IUPAC InChI Key
XSLJSEZWFJKRHB-ZJRNDGRSSA-N
IUPAC InChI
InChI=1S/C12H15N5O3/c13-11-8-6(1-2-15-11)17(4-16-8)7-3-5(12(14)20)9(18)10(7)19/h1-2,4-5,7,9-10,18-19H,3,13H2,(H2,14,20)/t5-,7+,9-,10-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NC(=O)[C@@H]1[C@H](O)[C@@H](O)[C@H](N2C=[N]=C3C2=CC=[N]=C3N)C1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID306558
ChEMBL ID 67793
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:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 10:38:47 (hh:mm:ss)

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Calculated Solvation Free Energy

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