C29H24Cl4O8 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)GBMN
FormulaC29H24Cl4O8
IUPAC InChI Key
RAPTZTAHJXHERF-MHTXLSKPSA-N
IUPAC InChI
InChI=1S/C29H24Cl4O8/c1-9-16(12(34)8-14(41-5)20(9)30)10-6-13(40-4)21(31)11-7-15-28(2,3)19-18(24(35)23(33)25(36)22(19)32)27(38)29(15,39)26(37)17(10)11/h6,8,15,34-36,39H,7H2,1-5H3/t15-,29-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1cc(c2c(O)cc(c(c2C)Cl)OC)c2c(c1Cl)C[C@H]1[C@](C2=O)(O)C(=O)c2c(C1(C)C)c(Cl)c(c(c2O)Cl)O
Number of atoms65
Net Charge0
Forcefieldmultiple
Molecule ID366436
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
Non-Bonded Interactions Bonds Rule Based:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:08:08 (hh:mm:ss)

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