C41H60N12O13 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)HGYH
FormulaC41H60N12O13
IUPAC InChI Key
KUJRDEGIRVMHGE-LTEFAGQXSA-N
IUPAC InChI
InChI=1S/C41H62N12O13/c1-5-20(4)32(37(62)50-26(16-22-18-46-41(66)47-22)38(63)53-13-7-9-27(53)39(64)65)52-35(60)25(14-21-10-11-28(54)29(55)15-21)49-36(61)31(19(2)3)51-34(59)24(8-6-12-45-40(43)44)48-33(58)23(42)17-30(56)57/h10-12,15,18-20,23-27,31-32,45,54-55H,5-9,13-14,16-17,42-44H2,1-4H3,(H,48,58)(H,49,61)(H,50,62)(H,51,59)(H,52,60)(H,56,57)(H,64,65)(H2,46,47,66)/b45-12+/t20-,23+,24+,25+,26+,27+,31+,32+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC[C@H]([C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)Cc1c[nH]c(=O)[nH]1)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)N)CC/C=[NH]C(=[NH2])N)Cc1ccc(c(c1)O)O)C
Number of atoms126
Net Charge0
Forcefieldmultiple
Molecule ID33224
Visibility Public
Molecule Tags

Format

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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 Time1 day, 20:06:22 (hh:mm:ss)

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