C19H17N3O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)T9MP
FormulaC19H17N3O2S
IUPAC InChI Key
DOHZOSVWNSYDGY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H17N3O2S/c1-3-25-19-21-16-14-9-4-5-10-15(14)20-17(16)18(23)22(19)12-7-6-8-13(11-12)24-2/h4-11,20H,3H2,1-2H3
IUPAC Name
2-ethylsulfanyl-3-(3-methoxyphenyl)-5H-pyrimido[5,6-b]indol-4-one
Common Name
Canonical SMILES (Daylight)
CCSC1=[N]=[C]2=C(C(=O)N1c1cccc(c1)OC)Nc1c2cccc1
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1575466
ChEMBL ID 1374944
Visibility Public
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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 Time3:58:06 (hh:mm:ss)

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