C48H74N12O14 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)G47A
FormulaC48H74N12O14
IUPAC InChI Key
RDUGMXONDQDIRN-IHNKJLFMSA-N
IUPAC InChI
InChI=1S/C48H74N12O14/c1-26(2)10-7-5-3-4-6-8-11-28-21-41(67)54-32(22-38(50)64)43(69)56-31(20-27-13-15-29(62)16-14-27)42(68)57-33(23-39(51)65)44(70)55-30(17-18-37(49)63)48(74)60-19-9-12-36(60)47(73)58-34(24-40(52)66)45(71)59-35(25-61)46(72)53-28/h13-16,26,28,30-36,61-62H,3-12,17-25H2,1-2H3,(H2,49,63)(H2,50,64)(H2,51,65)(H2,52,66)(H,53,72)(H,54,67)(H,55,70)(H,56,69)(H,57,68)(H,58,73)(H,59,71)/t28-,30+,31-,32+,33+,34-,35+,36-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@@H]1NC(=O)[C@@H](CC(=O)N)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCC(=O)N)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)C[C@H](NC1=O)CCCCCCCCC(C)C)CC(=O)N)Cc1ccc(cc1)O)CC(=O)N
Number of atoms148
Net Charge0
Forcefieldmultiple
Molecule ID358315
Visibility Public
Molecule Tags

Format

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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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Current Processing StateCompleted
Total Processing Time0:58:08 (hh:mm:ss)

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