C105H114N10S8 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)_UPD
FormulaC105H114N10S8
IUPAC InChI Key
GOCCSOKUGQMECD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C105H120N10S8/c1(7-25-55-110-61-31-13-32-62-110)19-49-103(50-20-2-8-26-56-111-63-33-14-34-64-111)83-47-73-116-97(83)99-85(103)75-89(118-99)79-43-45-81(95-93(79)106-122-108-95)91-77-87-101(120-91)102-88(105(87,53-23-5-11-29-59-114-69-39-17-40-70-114)54-24-6-12-30-60-115-71-41-18-42-72-115)78-92(121-102)82-46-44-80(94-96(82)109-123-107-94)90-76-86-100(119-90)98-84(48-74-117-98)104(86,51-21-3-9-27-57-112-65-35-15-36-66-112)52-22-4-10-28-58-113-67-37-16-38-68-113/h31-48,61-78H,1-30,49-60H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C(CC[C@]1(CCCCCCN2C=CCC=C2)c2cc(sc2c2c1cc(s2)c1ccc(c2c1nsn2)c1cc2c(s1)c1c([C@@]2(CCCCCCN2C=CCC=C2)CCCCCCN2C=CCC=C2)ccs1)c1ccc(c2c1nsn2)c1cc2c(s1)c1c([C@@]2(CCCCCCN2C=CCC=C2)CCCCCCN2C=CCC=C2)ccs1)CCCN1C=CCC=C1
Number of atoms237
Net Charge6
Forcefieldmultiple
Molecule ID16465
Visibility Public
Molecule Tags

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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
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Current Processing StateCompleted
Total Processing Time1:56:22 (hh:mm:ss)

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