C50H32N10S8 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)UW7Q
FormulaC50H32N10S8
IUPAC InChI Key
MKGFNHCWRLXIHU-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C50H32N10S8/c1-21-25-15-17-62-47(25)22(2)26-18-36(66-48(21)26)29-9-13-34(63-29)41-45-46(58-60(6)57-45)42(54-53-41)35-14-11-31(65-35)38-20-28-24(4)49-27(23(3)50(28)68-38)19-37(67-49)30-10-12-33(64-30)40-44-43(55-59(5)56-44)39(51-52-40)32-8-7-16-61-32/h7-20H,1-6H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Cn1nc2c(n1)c(nnc2c1ccc(s1)c1cc2c(s1)c(C)c1c(c2C)scc1)c1ccc(s1)c1cc2c(s1)c(C)c1c(c2C)sc(c1)c1ccc(s1)c1nnc(c2c1nn(n2)C)c1cccs1
Number of atoms100
Net Charge0
Forcefieldmultiple
Molecule ID35396
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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:22:27 (hh:mm:ss)

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