C48H64N8O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)FI3D
FormulaC48H64N8O4
IUPAC InChI Key
JMWHBLVBFGHVKF-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C48H64N8O4/c1-45(2,3)50-29-34-13-15-35(16-14-34)30-54(46(4,5)6)43(59)52-40-25-27-41(28-26-40)53-44(60)56(48(10,11)12)32-37-19-17-36(18-20-37)31-55(47(7,8)9)42(58)51-39-23-21-38(22-24-39)49-33-57/h13-28,50H,29-32H2,1-12H3,(H,51,58)(H,52,59)(H,53,60)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC(N(Cc1ccc(cc1)CN(C(=O)Nc1ccc(cc1)NC(=O)N(C(C)(C)C)Cc1ccc(cc1)CNC(C)(C)C)C(C)(C)C)C(=O)Nc1ccc(N=C=O)cc1)(C)C
Number of atoms124
Net Charge0
Forcefieldmultiple
Molecule ID306521
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 Time0:28:08 (hh:mm:ss)

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