C18H17ClFN5O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)45JG
FormulaC18H17ClFN5O
IUPAC InChI Key
ICIHMOBVNKEIBQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H17ClFN5O/c19-16-2-1-3-17(20)15(16)12-25-22-18(21-23-25)13-4-6-14(7-5-13)24-8-10-26-11-9-24/h1-7H,8-12H2
IUPAC Name
4-[4-[2-[(2-chloro-6-fluorophenyl)methyl]tetrazol-5-yl]phenyl]morpholine
Common Name
Canonical SMILES (Daylight)
Fc1cccc(c1CN1N=[N]=[C](=N1)c1ccc(cc1)N1CCOCC1)Cl
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1727239
ChEMBL ID 1494539
Visibility Public
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1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time2:14:04 (hh:mm:ss)

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