C61H72N12O15S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)8HAU
FormulaC61H72N12O15S
IUPAC InChI Key
DHTWBGMXGISHIO-YKPIBRNVSA-N
IUPAC InChI
InChI=1S/C61H73N12O15S/c62-61(63)64-25-7-12-42-52(80)66-44(27-35-10-5-2-6-11-35)54(82)67-45(28-36-13-19-39(75)20-14-36)55(83)68-46(29-37-15-21-40(76)22-16-37)56(84)71-48(31-51(78)79)58(86)69-47(30-38-17-23-41(77)24-18-38)57(85)73-50(33-89)60(88)72-49(32-74)59(87)70-43(53(81)65-42)26-34-8-3-1-4-9-34/h1-6,8-11,13-24,42-50,64,74-77,89H,7,12,25-33,62-63H2,(H,65,81)(H,66,80)(H,67,82)(H,68,83)(H,69,86)(H,70,87)(H,71,84)(H,72,88)(H,73,85)(H,78,79)/t42-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
SC[C@@H]1NC(=O)[C@H](Cc2ccc(cc2)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(cc2)O)NC(=O)[C@H](Cc2ccc(cc2)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CO)Cc1ccccc1)CCCNC(=[NH2])N)Cc1ccccc1
Number of atoms161
Net Charge0
Forcefieldmultiple
Molecule ID309758
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:

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Data

Current Processing StateCompleted
Total Processing Time0:26:13 (hh:mm:ss)

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