C74H50N4O12 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)2E27
FormulaC74H50N4O12
IUPAC InChI Key
HQEJAZIXFQBDKN-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C74H50N4O12/c1-73(2,42-13-21-49(22-14-42)87-53-29-33-57-61(38-53)66(80)75-65(57)79)43-17-25-51(26-18-43)89-55-31-35-59-63(40-55)71(85)77(68(59)82)47-11-8-12-48(37-47)78-69(83)60-36-32-56(41-64(60)72(78)86)90-52-27-19-45(20-28-52)74(3,4)44-15-23-50(24-16-44)88-54-30-34-58-62(39-54)70(84)76(67(58)81)46-9-6-5-7-10-46/h5-41H,1-4H3,(H,75,79,80)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C1c2cc(ccc2C(=O)N1c1cccc(c1)N1C(=O)c2c(C1=O)cc(cc2)Oc1ccc(cc1)C(c1ccc(cc1)Oc1ccc2c(c1)C(=O)NC2=O)(C)C)Oc1ccc(cc1)C(c1ccc(cc1)Oc1ccc2c(c1)C(=O)N(C2=O)c1ccccc1)(C)C
Number of atoms140
Net Charge0
Forcefieldmultiple
Molecule ID458656
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 Time0:37:30 (hh:mm:ss)

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