C17H18N2O5S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)HA7I
FormulaC17H18N2O5S
IUPAC InChI Key
KTLVGKRNOWPEIH-LLVKDONJSA-N
IUPAC InChI
InChI=1S/C17H18N2O5S/c20-16(18-9-11-5-4-8-23-11)15-14(17(21)22)13(19-24-15)10-25-12-6-2-1-3-7-12/h1-3,6-7,11H,4-5,8-10H2,(H,18,20)(H,21,22)/t11-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)c1c(noc1C(=O)NC[C@H]1CCCO1)CSc1ccccc1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1734367
ChEMBL ID 1703904
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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 Time2:46:06 (hh:mm:ss)

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