C18H17FN6O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)UXXD
FormulaC18H17FN6O3S
IUPAC InChI Key
SRCVLFDPOSYXJG-LBPRGKRZSA-N
IUPAC InChI
InChI=1S/C18H17FN6O3S/c1-24-7-12(11-8-29-18(20)22-11)25-14(17(24)28)15(26)13(23-25)16(27)21-6-9-2-4-10(19)5-3-9/h2-5,8,12,26H,6-7,20H2,1H3,(H,21,27)/t12-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CN1C[C@H](n2c(C1=O)c(O)c(n2)C(=O)NCc1ccc(cc1)F)[C]1=CSC(=[N]=1)N
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1918012
ChEMBL ID 256680
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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Data

Current Processing StateCompleted
Total Processing Time2:30:01 (hh:mm:ss)

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