C64H69N9O15S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)2QLV
FormulaC64H69N9O15S
IUPAC InChI Key
GWAUSNZZZPMRET-AIZAZPTRSA-N
IUPAC InChI
InChI=1S/C64H69N9O15S/c74-35-53-63(87)73-54(36-89)64(88)71-52(34-55(78)79)62(86)70-51(33-42-20-26-45(77)27-21-42)60(84)69-50(32-41-18-24-44(76)25-19-41)59(83)68-49(31-40-16-22-43(75)23-17-40)58(82)66-46(28-37-10-4-1-5-11-37)56(80)65-47(29-38-12-6-2-7-13-38)57(81)67-48(61(85)72-53)30-39-14-8-3-9-15-39/h1-27,46-54,74-77,89H,28-36H2,(H,65,80)(H,66,82)(H,67,81)(H,68,83)(H,69,84)(H,70,86)(H,71,88)(H,72,85)(H,73,87)(H,78,79)/t46-,47-,48-,49-,50-,51-,52-,53-,54-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
SC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CC(=O)O)Cc1ccc(cc1)O)Cc1ccc(cc1)O)Cc1ccc(cc1)O
Number of atoms158
Net Charge0
Forcefieldmultiple
Molecule ID309868
Visibility Public
Molecule Tags

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:

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 Time0:19:37 (hh:mm:ss)

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