C59H71N11O20S3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)04F7
FormulaC59H71N11O20S3
IUPAC InChI Key
MQYVKKNHGKPCMJ-HDKAIKTRSA-N
IUPAC InChI
InChI=1S/C59H71N11O20S3/c60-36-28-92-93-29-46(59(89)90)70-55(85)42(24-48(77)78)66-50(80)39(21-32-11-15-34(73)16-12-32)62-54(84)41(23-47(75)76)65-51(81)40(22-33-13-17-35(74)18-14-33)64-58(88)45(27-91)69-57(87)44(26-72)68-53(83)38(20-31-9-5-2-6-10-31)63-56(86)43(25-71)67-52(82)37(61-49(36)79)19-30-7-3-1-4-8-30/h1-18,36-46,71-74,91H,19-29,60H2,(H,61,79)(H,62,84)(H,63,86)(H,64,88)(H,65,81)(H,66,80)(H,67,82)(H,68,83)(H,69,87)(H,70,85)(H,75,76)(H,77,78)(H,89,90)/t36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
SC[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CSSC[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)Cc1ccc(cc1)O)CC(=O)O)C(=O)O)N)Cc1ccccc1)CO
Number of atoms164
Net Charge0
Forcefieldmultiple
Molecule ID306500
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 Time0:42:15 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

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