C30H53N3O13 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)R4RN
FormulaC30H53N3O13
IUPAC InChI Key
UBCXHOGCNIEDLY-NBLAXCRESA-N
IUPAC InChI
InChI=1S/C30H53N3O13/c1-3-5-7-9-16-43-24(37)14-11-20(28(40)44-17-10-8-6-4-2)32-23(36)13-12-22(35)31-15-18-45-29-25(33-30(41)42)27(39)26(38)21(19-34)46-29/h20-21,25-27,29,33-34,38-39H,3-19H2,1-2H3,(H,31,35)(H,32,36)(H,41,42)/t20-,21+,25+,26-,27-,29+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCOC(=O)[C@@H](NC(=O)CCC(=O)NCCO[C@@H]1O[C@H](CO)[C@@H]([C@H]([C@H]1NC(=O)O)O)O)CCC(=O)OCCCCCC
Number of atoms99
Net Charge0
Forcefieldmultiple
Molecule ID549761
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) 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 Time0:11:18 (hh:mm:ss)

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