C61H31N3OS3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)645B
FormulaC61H31N3OS3
IUPAC InChI Key
MLYDHWVMUDZCBO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C61H31N3OS3/c1-4-5-24-14-29-25-7-6-21-12-30-36-23(20-66-3)16-63-58(36)32-15-28-26-10-11-67-60(26)34-18-64-59-31-13-22(19-65-2)33-17-62-35-9-8-27-39-47(35)44(33)42(31)52-51(39)55-50(46(27)61(29)68-24)38(25)37(21)48-41(30)43(32)49-40(28)45(34)57(59)56(52)54(49)53(48)55/h6-18,63H,4-5,19-20H2,1-3H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCc1cc2c(s1)c1c3c4c2ccc2c4c4c5c3c3c6c1ccc1=[N]=Cc7c(c61)c1c3c3c5c5c6c4c(c2)c2c(CSC)c[nH]c2c6cc2c5c4c3c(=[N]=Cc4c3c2ccs3)c1cc7COC
Number of atoms99
Net Charge0
Forcefieldmultiple
Molecule ID1670380
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 Time0:11:47 (hh:mm:ss)

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