C21H27N3O6S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6FMF
FormulaC21H27N3O6S
IUPAC InChI Key
XMNFWSAYWSUJMH-JTOWHCCKSA-N
IUPAC InChI
InChI=1S/C21H27N3O6S/c1-20(2)15(19(28)30-10-29-5)23-17(27)14(18(23)31-20)24-16(26)13(22-21(24,3)4)11-6-8-12(25)9-7-11/h6-9,13-15,18,22,25H,10H2,1-5H3/t13-,14+,15-,18+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COCOC(=O)[C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)N1C(=O)[C@@H](NC1(C)C)c1ccc(cc1)O
Number of atoms58
Net Charge0
Forcefieldmultiple
Molecule ID568782
ChEMBL ID 2106475
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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time4 days, 13:27:19 (hh:mm:ss)

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