C21H29N2O7 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)LNM5
FormulaC21H29N2O7
IUPAC InChI Key
NQTROLWCDMYZJH-HNNXBMFYSA-N
IUPAC InChI
InChI=1S/C21H29N2O7/c1-27-10-11-29-16-2-4-17(5-3-16)30-14-15(24)13-23-8-9-28-18-6-7-20(25)19(12-18)21(22)26/h2-7,12,15,24-25H,8-11,13-14,23H2,1H3,(H2,22,26)/t15-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COCCOc1ccc(cc1)OC[C@H](C[NH2]CCOc1ccc(c(c1)C(=O)N)O)O
Number of atoms59
Net Charge1
Forcefieldmultiple
Molecule ID568785
ChEMBL ID 1742450
Visibility Public
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1H NMR Spectrum

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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
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time4 days, 14:48:47 (hh:mm:ss)

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