C20H14N5O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)RTPT
FormulaC20H14N5O3S
IUPAC InChI Key
BNASUZSFJRXZHS-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H15N5O3S/c26-16(23-20-21-10-11-29-20)12-22-18(27)17-14-8-4-5-9-15(14)19(28)25(24-17)13-6-2-1-3-7-13/h1-11H,12H2,(H,22,27)(H,21,23,26)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(Nc1nccs1)CNC(=O)c1nn(c2ccccc2)c(=O)c2c1cccc2
Number of atoms43
Net Charge-1
Forcefieldmultiple
Molecule ID1820111
ChEMBL ID 2323235
Visibility Public
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1H NMR Spectrum

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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 Time6:26:07 (hh:mm:ss)

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