C44H41NOS2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)HYQ4
FormulaC44H41NOS2
IUPAC InChI Key
NYMXRVZNPAWYAG-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C44H41NOS2/c1-4-5-6-7-14-27-24-33-29-16-8-9-17-30(29)38-41-43(46-42(38)34(33)25-28(27)15-12-13-22-47-3)37-31-18-10-11-19-32(31)44-39(40(37)45-41)35-23-26(2)20-21-36(35)48-44/h8-11,16-21,23-25,45H,4-7,12-15,22H2,1-3H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCc1cc2c(cc1CCCCSC)c1oc3c(c1c1c2cccc1)[nH]c1c3c2ccccc2c2c1c1cc(C)ccc1s2
Number of atoms89
Net Charge0
Forcefieldmultiple
Molecule ID1670383
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) 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 Time0:05:56 (hh:mm:ss)

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