C22H21ClFN7O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)S2P0
FormulaC22H21ClFN7O
IUPAC InChI Key
XUPDRIMQCXQSIQ-GOSISDBHSA-N
IUPAC InChI
InChI=1S/C22H21ClFN7O/c1-12-13(2)27-21-20(26-12)19(16-5-4-15(23)8-17(16)24)28-22(29-21)31-6-7-32-18(11-31)14-9-25-30(3)10-14/h4-5,8-10,18H,6-7,11H2,1-3H3/t18-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Clc1ccc(c(c1)F)C1=[N]=[C](=[N]=[C]2=[N]=C(C(=[N]=C12)C)C)N1CCO[C@H](C1)c1cnn(c1)C
Number of atoms53
Net Charge0
Forcefieldmultiple
Molecule ID1641023
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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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 Time0:04:00 (hh:mm:ss)

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