C24H29FN3O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)I9LT
FormulaC24H29FN3O2
IUPAC InChI Key
CRWQIDXYMNKSQC-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C24H29FN3O2/c1-26-18-28(21-6-3-2-4-7-21)24(23(26)30)13-16-27(17-14-24)15-5-8-22(29)19-9-11-20(25)12-10-19/h2-4,6-7,9-12,27H,5,8,13-18H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Fc1ccc(cc1)C(=O)CCC[NH]1CCC2(CC1)N(CN(C2=O)C)c1ccccc1
Number of atoms59
Net Charge1
Forcefieldmultiple
Molecule ID568869
ChEMBL ID 267932
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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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 Time4 days, 13:25:46 (hh:mm:ss)

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Calculated Solvation Free Energy

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