C20H13N6OS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)2OTT
FormulaC20H13N6OS
IUPAC InChI Key
HPICGIXLAQUPDA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H17N6OS/c27-20-14-8-4-5-9-15(14)25-16(26(20)13-6-2-1-3-7-13)10-28-19-17-18(22-11-21-17)23-12-24-19/h1-8,12,19,24H,9-11H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C1N(C(=[N]=C2C1=CC=CC2)CS[C@H]1NC=[N]=[C]2=NCN=C12)c1ccccc1
Number of atoms41
Net Charge-1
Forcefieldmultiple
Molecule ID1575473
ChEMBL ID 1375001
Visibility Public
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NMR Parameters

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
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time4:26:02 (hh:mm:ss)

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