12-Methyl-19,20-dioxapentacyclo[10.6.2.0~2,11~.0~3,8~.0~13,18~]icosa-2(11),3,5,7,9,13,15,17-octaene | C19H14O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)PZSS
FormulaC19H14O2
IUPAC InChI Key
BKPSIVHKYKDHJO-MOPGFXCFSA-N
IUPAC InChI
InChI=1S/C19H14O2/c1-19-15-9-5-4-8-14(15)18(20-21-19)17-13-7-3-2-6-12(13)10-11-16(17)19/h2-11,18H,1H3/t18-,19+/m1/s1
IUPAC Name
Common Name12-Methyl-19,20-dioxapentacyclo[10.6.2.0~2,11~.0~3,8~.0~13,18~]icosa-2(11),3,5,7,9,13,15,17-octaene
Canonical SMILES (Daylight)
C[C@]12OO[C@H](c3c1cccc3)c1c2ccc2c1cccc2
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID335666
ChemSpider ID321438
ChEMBL ID 1979284
Visibility Public
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1H NMR Spectrum

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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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Data

Current Processing StateCompleted
Total Processing Time1 day, 14:25:56 (hh:mm:ss)

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