C18H13N3O9 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)VEFY
FormulaC18H13N3O9
IUPAC InChI Key
YGOHLYOUBFXRNE-GOSISDBHSA-N
IUPAC InChI
InChI=1S/C18H14N3O9/c1-28-16(24)12-15(19)30-13-11(23)5-8(6-22)29-14(13)18(12)9-4-7(21(26)27)2-3-10(9)20-17(18)25/h2-5,22H,6,19H2,1H3,(H,20,25)(H,26,27)/t18-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COC(=O)C1=C(N)Oc2c([C@@]31C(=O)Nc1c3cc(cc1)[N+](=O)[O-])oc(cc2=O)CO
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1748867
ChEMBL ID 2377241
Visibility Public
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Format

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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 Time3:12:04 (hh:mm:ss)

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