C21H18F2N6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)8S32
FormulaC21H18F2N6
IUPAC InChI Key
RTQPZHMCZHMIKO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H20F2N6/c22-15-2-1-3-16(23)20(15)13-4-5-17-14(10-13)21(28-27-17)18-11-25-12-19(26-18)29-8-6-24-7-9-29/h1-5,10,12H,6-9,11,24H2,(H,27,28)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Fc1cccc(c1c1ccc2c(c1)c(n[nH]2)C1=[N]=C(C=NC1)N1CC[NH2]CC1)F
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2028391
ChEMBL ID 3393695
Visibility Public
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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 Time3:38:24 (hh:mm:ss)

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