C30H27NO5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)9NDP
FormulaC30H27NO5
IUPAC InChI Key
VILNHWWYONWLTK-OZHKFCEWSA-N
IUPAC InChI
InChI=1S/C30H27NO5/c1-17-11-12-22-26(28(2)24(32)13-14-30(17,28)34)35-27(33)29(22)16-23(31-36-29)25-20-9-5-3-7-18(20)15-19-8-4-6-10-21(19)25/h3-10,13-15,17,22,26,34H,11-12,16H2,1-2H3/t17-,22+,26+,28-,29-,30+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C1O[C@@H]2[C@H]([C@@]31ON=C(C3)c1c3ccccc3cc3c1cccc3)CC[C@@H]([C@]1([C@@]2(C)C(=O)C=C1)O)C
Number of atoms63
Net Charge0
Forcefieldmultiple
Molecule ID546012
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking 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 Time0:15:09 (hh:mm:ss)

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