C31H47N10O12 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)VDBJ
FormulaC31H47N10O12
IUPAC InChI Key
CEMHKDWVSWTRSQ-MCSHHISBSA-N
IUPAC InChI
InChI=1S/C31H49N10O12/c32-31(33)34-9-1-4-18(38-28(50)20-5-2-10-39(20)16-42)26(48)35-13-23(44)37-19(7-8-25(46)47)29(51)41-15-17(43)12-22(41)27(49)36-14-24(45)40-11-3-6-21(40)30(52)53/h16-22,34,43H,1-15,32-33H2,(H,35,48)(H,36,49)(H,37,44)(H,38,50)(H,46,47)(H,52,53)/t17-,18-,19+,20-,21-,22+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=CN1CCC[C@@H]1C(=O)N[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NCC(=O)N1CCC[C@@H]1C(=O)O)O)CCC(=O)O)CCCNC(=[NH2])N
Number of atoms100
Net Charge-1
Forcefieldmultiple
Molecule ID714702
Tautomer Group IDNone
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 Time0:22:03 (hh:mm:ss)

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