C18H17N3O4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)UY2E
FormulaC18H17N3O4S
IUPAC InChI Key
XKQRXEFJPCHDIJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H20N3O4S/c1-3-26(23,24)12-6-9-17(25-2)15(11-12)21-20-14-7-8-16(22)18-13(14)5-4-10-19-18/h4-11,13,20-22H,3H2,1-2H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C1=[N]=C2C(=CC=C([C@H]2C=C1)NNc1c(OC)ccc(c1)S(=O)(=O)CC)O
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1713875
ChEMBL ID 602713
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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time5:18:05 (hh:mm:ss)

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