C43H54N12O15P | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)KT3K
FormulaC43H54N12O15P
IUPAC InChI Key
DIYFSKCHVAMXNC-BIJNITQCSA-N
IUPAC InChI
InChI=1S/C43H55N12O15P/c1-19(50-39(61)20(2)51-40(62)21(3)52-41(63)22(4)53-43(64)67-15-28-26-12-8-6-10-24(26)25-11-7-9-13-27(25)28)38(60)46-14-30(56)54-31(36(45)59)23(5)70-71(65,66)68-16-29-33(57)34(58)42(69-29)55-18-49-32-35(44)47-17-48-37(32)55/h6-13,17-23,28-29,31,33-34,42,57-58H,14-16,44H2,1-5H3,(H2,45,59)(H,46,60)(H,50,61)(H,51,62)(H,52,63)(H,53,64)(H,54,56)(H,65,66)/t19-,20-,21-,22-,23+,29+,31-,33+,34-,42+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(N[C@@H]([C@H](O[P@@](=O)(OC[C@H]1O[C@H]([C@H]([C@@H]1O)O)N1C=[N]=C2C1=[N]=[CH]=[N]=C2N)O)C)C(=O)N)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH+]C(=O)OCC1c2ccccc2c2c1cccc2)C)C)C)C
Number of atoms125
Net Charge-1
Forcefieldmultiple
Molecule ID701782
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
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time0:24:03 (hh:mm:ss)

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