13-{3-[4-(Dibenzo[b,f][1,4]oxazepin-11-yl)-1-piperazinyl]-3-oxopropyl-8,13-dihydroindolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(7H)-one | C38H32N6O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)DQBD
FormulaC38H32N6O3
IUPAC InChI Key
LRAHUKMALLYUDS-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C38H34N6O3/c45-34(41-21-23-42(24-22-41)36-28-11-3-7-15-32(28)47-33-16-8-5-13-30(33)40-36)18-20-43-31-14-6-2-9-25(31)26-17-19-44-37(35(26)43)39-29-12-4-1-10-27(29)38(44)46/h1-16,27,33H,17-24H2
IUPAC Name
Common Name13-{3-[4-(Dibenzo[b,f][1,4]oxazepin-11-yl)-1-piperazinyl]-3-oxopropyl-8,13-dihydroindolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(7H)-one
Canonical SMILES (Daylight)
O=C(N1CCN(CC1)C1=[N]=C2C=CC=C[C@H]2Oc2c1cccc2)CCn1c2C3=[N]=C4C=CC=C[C@@H]4C(=O)N3CCc2c2c1cccc2
Number of atoms79
Net Charge0
Forcefieldmultiple
Molecule ID35471
ChemSpider ID35288871
Visibility Public
Molecule Tags

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

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 Time0:13:25 (hh:mm:ss)

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