C30H22O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)77CP
FormulaC30H22O4
IUPAC InChI Key
VKXZCPLFHFDCCT-RNPORBBMSA-N
IUPAC InChI
InChI=1S/C30H22O4/c31-25-19-29(21-11-3-1-4-12-21,33-27-17-9-7-15-23(25)27)30(22-13-5-2-6-14-22)20-26(32)24-16-8-10-18-28(24)34-30/h1-18H,19-20H2/t29-,30+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C1C[C@](Oc2c1cccc2)(c1ccccc1)[C@@]1(CC(=O)c2c(O1)cccc2)c1ccccc1
Number of atoms56
Net Charge0
Forcefieldmultiple
Molecule ID569449
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 Time0:03:03 (hh:mm:ss)

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