C18H16N4O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6GQO
FormulaC18H16N4O5
IUPAC InChI Key
CINIAHWRAYVORB-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H16N4O5/c1-25-15-8-11(9-16(26-2)17(15)27-3)20-18-14(10-19)21(23)12-6-4-5-7-13(12)22(18)24/h4-9,20H,1-3H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N#Cc1c(Nc2cc(OC)c(c(c2)OC)OC)[n+]([O-])c2c([n+]1[O-])cccc2
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1741606
ChEMBL ID 1977516
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 Time4:38:29 (hh:mm:ss)

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