C67H76N12O14S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)VCUK
FormulaC67H76N12O14S
IUPAC InChI Key
DTCPVGNGHUZOHR-AAIUVNHJSA-N
IUPAC InChI
InChI=1S/C67H77N12O14S/c68-67(69)70-30-10-17-48-58(85)72-50(32-40-13-6-2-7-14-40)60(87)74-51(33-41-15-8-3-9-16-41)64(91)79-56(38-94)66(93)77-54(36-44-22-28-47(82)29-23-44)62(89)75-53(35-43-20-26-46(81)27-21-43)63(90)78-55(37-57(83)84)65(92)76-52(34-42-18-24-45(80)25-19-42)61(88)73-49(59(86)71-48)31-39-11-4-1-5-12-39/h1-9,11-16,18-29,48-56,70,80-82,94H,10,17,30-38,68-69H2,(H,71,86)(H,72,85)(H,73,88)(H,74,87)(H,75,89)(H,76,92)(H,77,93)(H,78,90)(H,79,91)(H,83,84)/t48-,49-,50-,51-,52-,53-,54-,55-,56-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
SC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=[NH2])N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)Cc1ccc(cc1)O)Cc1ccc(cc1)O)CC(=O)O)Cc1ccc(cc1)O
Number of atoms170
Net Charge0
Forcefieldmultiple
Molecule ID309759
Visibility Public
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Force Field Parameters

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NMR Parameters

1H NMR Spectrum

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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) 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 Time0:58:22 (hh:mm:ss)

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