C60H75N9O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeamino acid
Residue Name (RNME)K78M
FormulaC60H75N9O6
IUPAC InChI Key
FAZWRMLVVUNENG-AGSXMURVSA-N
IUPAC InChI
InChI=1S/C60H78N9O6/c1-40(2)34-52-58(73)67(31-13-19-46-16-7-10-28-61-46)49-25-23-44(38-49)56(71)65-54(36-42(5)6)60(75)69(33-15-21-48-18-9-12-30-63-48)51-27-24-45(39-51)57(72)66-53(35-41(3)4)59(74)68(32-14-20-47-17-8-11-29-62-47)50-26-22-43(37-50)55(70)64-52/h7-12,28-30,40-45,49-54H,16-18,22-27,31-39H2,1-6H3,(H,64,70)(H,65,71)(H,66,72)/t43-,44-,45-,49+,50+,51+,52-,53-,54-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC(C[C@H]1NC(=O)[C@@H]2CC[C@@H](C2)N(CC#CC2=[N]=CCC=C2)C(=O)[C@@H](CC(C)C)NC(=O)[C@@H]2CC[C@H](N(C(=O)[C@H](NC(=O)[C@H]3C[C@@H](N(C1=O)CC#CC1=[N]=CC=CC1)CC3)CC(C)C)CC#CC1=[N]=CCC=C1)C2)C
Number of atoms150
Net Charge0
Forcefieldmultiple
Molecule ID230774
Visibility Public
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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) 2000 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:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:10:04 (hh:mm:ss)

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