C23H29FN4O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)LJBW
FormulaC23H29FN4O2
IUPAC InChI Key
MFCHACUSACYULW-DGCGVQPYSA-N
IUPAC InChI
InChI=1S/C23H32FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h4-6,14,16,18,22-23,26,29H,1-3,7-13,25H2/t18-,22?,23-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C=C1[NH2]C2=CCCCN2[C@H]([C@H]1CCN1CC[C@H](CC1)[C@@H]1NOc2c1ccc(c2)F)O
Number of atoms59
Net Charge2
Forcefieldmultiple
Molecule ID698457
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 Time21:09:07 (hh:mm:ss)

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