C78H102N16O20S3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)TZJU
FormulaC78H102N16O20S3
IUPAC InChI Key
QFSDJWVUHUUMJA-NSMZIKHJSA-N
IUPAC InChI
InChI=1S/C78H103N16O20S3/c1-5-42(4)64-76(112)90-59(37-95)73(109)91-60(38-115)74(110)87-54(33-45-18-24-48(96)25-19-45)68(104)88-58(36-62(99)100)72(108)93-63(41(2)3)75(111)89-56(35-47-22-28-50(98)29-23-47)69(105)86-55(34-46-20-26-49(97)27-21-46)70(106)92-61(77(113)114)40-117-116-39-51(79)65(101)84-53(31-43-13-8-6-9-14-43)67(103)83-52(17-12-30-82-78(80)81)66(102)85-57(71(107)94-64)32-44-15-10-7-11-16-44/h6-11,13-16,18-29,41-42,51-61,63-64,82,95-98,115H,5,12,17,30-40,79-81H2,1-4H3,(H,83,103)(H,84,101)(H,85,102)(H,86,105)(H,87,110)(H,88,104)(H,89,111)(H,90,112)(H,91,109)(H,92,106)(H,93,108)(H,94,107)(H,99,100)(H,113,114)/t42-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61+,63-,64-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
SC[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)Cc1ccc(cc1)O)CC(=O)O)C(C)C)Cc1ccc(cc1)O)Cc1ccc(cc1)O)C(=O)O)N)Cc1ccccc1)CCCNC(=[NH2])N)Cc1ccccc1)[C@@H](C)CC)CO
Number of atoms219
Net Charge0
Forcefieldmultiple
Molecule ID306501
Visibility Public
Molecule Tags

Format

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:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time1:14:26 (hh:mm:ss)

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Experimental Solvation Free Energies (0-0 of 0)

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