C23H32 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)SN7A
FormulaC23H32
IUPAC InChI Key
QUNBQZOJIPECLH-QDOMGJTOSA-N
IUPAC InChI
InChI=1S/C23H32/c1-3-19-6-8-20(9-7-19)10-11-21-12-16-23(17-13-21)22-14-4-18(2)5-15-22/h3-5,10-11,14-15,19-21,23H,1,6-9,12-13,16-17H2,2H3/b11-10-/t19-,20-,21-,23-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C=C[C@@H]1CC[C@H](CC1)/C=C\[C@@H]1CC[C@H](CC1)c1ccc(cc1)C
Number of atoms55
Net Charge0
Forcefieldmultiple
Molecule ID1670848
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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Topology History

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 Time0:03:43 (hh:mm:ss)

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