C28H29N2O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)OIQZ
FormulaC28H29N2O6
IUPAC InChI Key
AAEXMMYRTPDXGK-RUZDIDTESA-N
IUPAC InChI
InChI=1S/C28H31N2O6/c1-3-25(27(31)32)35-23-9-6-8-20(18-23)19-30(28-29-24-10-4-5-11-26(24)36-28)16-7-17-34-22-14-12-21(33-2)13-15-22/h4,6,8-15,18,25H,3,5,7,16-17,19H2,1-2H3,(H,31,32)/t25-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC[C@H](C(=O)O)Oc1cccc(c1)CN(C1=[N]=C2C(=CCC=C2)O1)CCCOc1ccc(cc1)OC
Number of atoms65
Net Charge-1
Forcefieldmultiple
Molecule ID1156681
ChEMBL ID 247951
Clinial Phase (ChEMBL) 3
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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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:10:01 (hh:mm:ss)

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