C40H45N5O5 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)430A
FormulaC40H45N5O5
IUPAC InChI Key
HLXDANPPFFKISC-ZYADHFCISA-N
IUPAC InChI
InChI=1S/C40H45N5O5/c1-28(46)44(2)35(26-31-20-12-6-13-21-31)38(48)43-34(25-30-18-10-5-11-19-30)40(50)45(3)36(27-32-22-14-7-15-23-32)39(49)42-33(37(41)47)24-29-16-8-4-9-17-29/h4-23,33-36H,24-27H2,1-3H3,(H2,41,47)(H,42,49)(H,43,48)/t33-,34-,35-,36-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(N([C@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)Cc1ccccc1)C)[C@@H](NC(=O)[C@@H](N(C(=O)C)C)Cc1ccccc1)Cc1ccccc1
Number of atoms95
Net Charge0
Forcefieldmultiple
Molecule ID36298
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 Time0:16:24 (hh:mm:ss)

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