C100H67N5O15S5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)LQLC
FormulaC100H67N5O15S5
IUPAC InChI Key
ZSOJSOWTSIVAMT-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C100H67N5O15S5/c106-96-16-4-11-91-86(96)57-62-101(91)67-21-41-78(42-22-67)122(109,110)82-49-31-72(32-50-82)118-98-18-6-13-93-88(98)59-64-103(93)69-25-45-80(46-26-69)124(113,114)84-53-35-74(36-54-84)120-100-20-8-15-95-90(100)61-66-105(95)71-29-47-81(48-30-71)125(115,116)85-55-37-75(38-56-85)119-99-19-7-14-94-89(99)60-65-104(94)70-27-43-79(44-28-70)123(111,112)83-51-33-73(34-52-83)117-97-17-5-12-92-87(97)58-63-102(92)68-23-39-77(40-24-68)121(107,108)76-9-2-1-3-10-76/h1-66,106H
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Oc1cccc2c1ccn2c1ccc(cc1)S(=O)(=O)c1ccc(cc1)Oc1cccc2c1ccn2c1ccc(cc1)S(=O)(=O)c1ccc(cc1)Oc1cccc2c1ccn2c1ccc(cc1)S(=O)(=O)c1ccc(cc1)Oc1cccc2c1ccn2c1ccc(cc1)S(=O)(=O)c1ccc(cc1)Oc1cccc2c1ccn2c1ccc(cc1)S(=O)(=O)c1ccccc1
Number of atoms192
Net Charge0
Forcefieldmultiple
Molecule ID1670337
Visibility Public
Molecule Tags

Format

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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 Time0:42:58 (hh:mm:ss)

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