C13H15N3O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)BQL8
FormulaC13H15N3O5
IUPAC InChI Key
CXVJLLGAGZTUOH-MRVPVSSYSA-N
IUPAC InChI
InChI=1S/C13H16N3O5/c1-21-11-3-2-10(16(19)20)12-9(4-5-14-13(11)12)15-6-8(18)7-17/h2-5,8,15,17-18H,6-7H2,1H3,(H,19,20)/t8-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[O-][N+](=O)c1ccc(c2=[N]=[CH]=CC(=c12)NC[C@H](CO)O)OC
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID350692
ChEMBL ID 282985
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) 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:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2 days, 1:26:00 (hh:mm:ss)

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