C21H37N5O10 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeamino acid
Residue Name (RNME)ZYDM
FormulaC21H37N5O10
IUPAC InChI Key
DGHNRTJCEHNLRL-NDNDSFEESA-N
IUPAC InChI
InChI=1S/C21H37N5O10/c1-8(18(32)22-6)24-20(34)14(26-19(33)9(2)23-11(4)28)10(3)35-21-15(25-12(5)29)17(31)16(30)13(7-27)36-21/h8-10,13-17,21,27,30-31H,7H2,1-6H3,(H,22,32)(H,23,28)(H,24,34)(H,25,29)(H,26,33)/t8-,9-,10+,13-,14-,15-,16-,17-,21-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@@H]1O[C@H](O[C@@H]([C@@H](C(=O)N[C@H](C(=O)NC)C)NC(=O)[C@@H](NC(=O)C)C)C)[C@H]([C@@H]([C@H]1O)O)NC(=O)C
Number of atoms73
Net Charge0
Forcefieldmultiple
Molecule ID721794
Visibility Public
Molecule Tags

Format

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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 Time0:08:07 (hh:mm:ss)

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