C52H76N8O14 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeamino acid
Residue Name (RNME)87DW
FormulaC52H76N8O14
IUPAC InChI Key
CCHYJJLFQVEEAE-AKTFRGFQSA-N
IUPAC InChI
InChI=1S/C52H76N8O14/c1-33(2)27-41-49(67)57(31-43(61)71-7)23-17-25-59(51(69)73-9)36(6)46(64)54-40(30-38-21-15-12-16-22-38)48(66)56-42(28-34(3)4)50(68)58(32-44(62)72-8)24-18-26-60(52(70)74-10)35(5)45(63)53-39(47(65)55-41)29-37-19-13-11-14-20-37/h11-16,19-22,33-36,39-42H,17-18,23-32H2,1-10H3,(H,53,63)(H,54,64)(H,55,65)(H,56,66)/t35-,36-,39-,40-,41-,42-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COC(=O)CN1CCCN(C(=O)OC)[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N(CCCN([C@H](C(=O)N[C@H](C(=O)N[C@H](C1=O)CC(C)C)Cc1ccccc1)C)C(=O)OC)CC(=O)OC
Number of atoms150
Net Charge0
Forcefieldmultiple
Molecule ID701553
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 Time0:39:04 (hh:mm:ss)

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