C40H10 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)CSKA
FormulaC40H10
IUPAC InChI Key
DWSHRNPZRFNBMQ-ZDZCJMKHSA-N
IUPAC InChI
InChI=1S/C40H16/c1-11-2-13-4-15-5-14-3-12(1)22-31-21(11)32-23(13)37-29(15)38-24(14)33(22)36-26-17-6-16-7-18-9-20-10-19(8-17)28(36)40(38)30(20)39(37)27(18)35(32)25(16)34(26)31/h1-4,6-8,10,21-22,28,31H,5,9H2/t21-,22+,28-,31-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
c1c2cc3cc4cc5cc1c1c6c2c2c3c3c4c4c5c1c1c5c6c6c2c2c3c3c4c1c1cc5cc6cc2cc3c1
Number of atoms50
Net Charge0
Forcefieldmultiple
Molecule ID302639
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 Time19:22:51 (hh:mm:ss)

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