C16H21FN3O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)1D6O
FormulaC16H21FN3O2
IUPAC InChI Key
AMONQPIAYYHVEY-HZPDHXFCSA-N
IUPAC InChI
InChI=1S/C16H21FN3O2/c1-11-12(7-18-19(11)2)8-20-9-15(21)16(10-20)22-14-5-3-4-13(17)6-14/h3-7,15-16,20-21H,8-10H2,1-2H3/t15-,16-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O[C@@H]1C[NH](C[C@H]1Oc1cccc(c1)F)Cc1cnn(c1C)C
Number of atoms43
Net Charge1
Forcefieldmultiple
Molecule ID1633458
ChEMBL ID 3448771
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

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 Time1:43:19 (hh:mm:ss)

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