C18H17N5OS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)XT5M
FormulaC18H17N5OS
IUPAC InChI Key
XPBZHWYHJQPPPP-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H17N5OS/c1-22-18(19-20-21-22)25-12-17(24)23-15-8-4-2-6-13(15)10-11-14-7-3-5-9-16(14)23/h2-9H,10-12H2,1H3
IUPAC Name
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
Common Name
Canonical SMILES (Daylight)
O=C(N1c2ccccc2CCc2c1cccc2)CSc1nnnn1C
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1572399
ChEMBL ID 1305529
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 Time1:43:00 (hh:mm:ss)

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