C17H20N4O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)PT5P
FormulaC17H20N4O2S
IUPAC InChI Key
HYEGCIFIULAWCR-CYBMUJFWSA-N
IUPAC InChI
InChI=1S/C17H20N4O2S/c18-8-4-9-21-15-7-2-1-6-14(15)20-17(21)24-12-16(22)19-11-13-5-3-10-23-13/h1-2,6-7,13H,3-5,9-12H2,(H,19,22)/t13-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N#CCCN1C(=[N]=[C]2=CC=CC=C12)SCC(=O)NC[C@H]1CCCO1
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1801122
ChEMBL ID 1510601
Visibility Public
Molecule Tags

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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 Time3:54:05 (hh:mm:ss)

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