(4R,11R,18R)-4,11,18-Triisopropyl-6,13,20-trithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1~5,8~.1~12,15~]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione | C24H30N6O3S3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)3IGI
FormulaC24H30N6O3S3
IUPAC InChI Key
LVHHKUZCADNDNM-KZNAEPCWSA-N
IUPAC InChI
InChI=1S/C24H33N6O3S3/c1-10(2)16-22-25-14(7-34-22)20(32)29-18(12(5)6)24-27-15(9-36-24)21(33)30-17(11(3)4)23-26-13(8-35-23)19(31)28-16/h10-12,16-18H,7-9H2,1-6H3,(H,28,31)(H,29,32)(H,30,33)/t16-,17-,18-/m1/s1
IUPAC Name
Common Name(4R,11R,18R)-4,11,18-Triisopropyl-6,13,20-trithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1~5,8~.1~12,15~]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione
Canonical SMILES (Daylight)
CC(C)[C@H]1NC(=O)C2=[N]=C(SC2)[C@H](NC(=O)C2=[N]=C(SC2)[C@H](NC(=O)C2=[N]=C1SC2)C(C)C)C(C)C
Number of atoms66
Net Charge0
Forcefieldmultiple
Molecule ID330457
ChemSpider ID10266138
Visibility Public
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Force Field Parameters

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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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) 1000 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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Current Processing StateCompleted
Total Processing Time0:02:08 (hh:mm:ss)

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