C34H39N6O21P | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)CGVY
FormulaC34H39N6O21P
IUPAC InChI Key
MORGRYPNRXJBLD-NWZZPOOPSA-N
IUPAC InChI
InChI=1S/C34H45N6O21P/c1-14(29(49)37-20(33(55)56)5-8-25(45)35-18(31(51)52)4-7-24(44)36-19(32(53)54)6-9-26(46)47)61-62(58,59)60-13-23(43)27(48)22(42)12-40-21-11-16(41)3-2-15(21)10-17-28(40)38-34(57)39-30(17)50/h2-3,11,14,17-20,22-23,27,41-43,48H,4-10,12-13H2,1H3,(H,35,45)(H,36,44)(H,37,49)(H,46,47)(H,51,52)(H,53,54)(H,55,56)(H,58,59)(H,39,50,57)/t14-,17?,18-,19-,20-,22-,23+,27-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(N[C@H](C(=O)O)CCC(=O)N[C@H](C(=O)O)CCC(=O)O)CC[C@@H](C(=O)O)NC(=O)[C@@H](O[P@](=O)(OC[C@H]([C@H]([C@H](CN1C2=[N]=[C](=O)NC(=O)[C@H]2Cc2c1cc(O)cc2)O)O)O)O)C
Number of atoms101
Net Charge-6
Forcefieldmultiple
Molecule ID29384
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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Current Processing StateCompleted
Total Processing Time0:39:14 (hh:mm:ss)

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