C50H20 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)7IEU
FormulaC50H20
IUPAC InChI Key
WCJIYBACDHPLOU-JIPXPUAJSA-N
IUPAC InChI
InChI=1S/C50H22/c1-2-22-24-5-7-31-35-17-19-39-37-15-13-32-28-4-3-23-21(1)41-25-6-8-27(42(22)41)29-11-12-34(46(31)44(24)29)36-18-20-40(50(39)48(35)36)38-16-14-33(47(32)49(37)38)30-10-9-26(25)43(23)45(28)30/h1-21,27H/t21-,27-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C1=CC2=c3ccc4c5c3c3[C@@H]6C2=C2[C@H]1c1ccc7c8c1c(=C2C=C6)ccc8c1c2c7ccc6c2c(cc1)c1c2c(c4ccc62)c(c5cc3)cc1
Number of atoms70
Net Charge0
Forcefieldmultiple
Molecule ID304230
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 Time0:07:50 (hh:mm:ss)

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