C29H45N2O6P | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)ZFW5
FormulaC29H45N2O6P
IUPAC InChI Key
OYSAEDAOGOYLEI-OKGYKCPCSA-N
IUPAC InChI
InChI=1S/C29H45N2O6P/c1-8-36-38(34,37-9-2)28(31-20-11-19-30-27(32)23(5)6)25-14-16-26(17-15-25)29(33)35-21-18-24(7)13-10-12-22(3)4/h12,14-18,28,31H,5,8-11,13,19-21H2,1-4,6-7H3,(H,30,32)/b24-18-/t28-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCOP(=O)([C@@H](c1ccc(cc1)C(=O)OC/C=C(\CCC=C(C)C)/C)NCCCNC(=O)C(=C)C)OCC
Number of atoms83
Net Charge0
Forcefieldmultiple
Molecule ID371157
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) 1000 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 Time0:40:08 (hh:mm:ss)

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