CompChem-Database: details for selected entry

CHEMBL5186634_p0 (2528491)

FormulaC70H101N33O5
MW1484.79
InChIKeyRFDBQLQWGWUDCJ-REXUMCJMNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms209
Number_Heavy_Atoms108
Number_Rings8
Number_Bonds216
Rotat_Bonds56
Unbranched_Chain4
Chiral_Centers0
ONatoms38
HB_Donor17
HB_Acceptor17
OpenEye_HB_Donors22
OpenEye_HB_Acceptors21
Lipinski_HB_Donors17
Lipinski_HB_Acceptors38
Lipinski_Violations3
XLogP30
XLogP-0.69
logP5.8631
PSA527.45
MR414.457
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol18.72841
PM7_Total_Energy_ev-17581.93318
PM7_Electronic_Energy_ev-350702.40068
PM7_Dipole_Debye10.85595
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.753
PM7_LUMO_Energy_ev0.111
PM7_COSMO_Area_square_ang1128.49
PM7_COSMO_Volue_cubic_ang1916.42
PM7_Electron_Affinity_ev-0.111
PM7_Ionization_Energy_ev8.753
PM7_Energy_Gap_ev8.864
PM7_Global_Hardness_ev4.432
PM7_Global_Softness_ev0.22563176895306858
PM7_Chemical_Potential_ev-4.321
PM7_Electronigativity_ev4.321
PM7_Back_Donation_Energy_ev-1.108
PM7_Electrophilicity_ev2.1063900045126354
OPENEYE_Name2-[[4-[2-[[2-[[4-[2-[[2-[[4-[2-[[2-[[4-(2-acetamidoethylamino)-6-[bis(3-aminopropyl)amino]-1,3,5-triazin-2-yl]amino]acetyl]amino]ethylamino]-6-(dibenzylamino)-1,3,5-triazin-2-yl]amino]acetyl]amino]ethylamino]-6-[bis(3-aminopropyl)amino]-1,3,5-triazin-2-yl]amino]acetyl]amino]ethylamino]-6-(dibenzylamino)-1,3,5-triazin-2-yl]amino]acetamide
SMILESc1ccc(cc1)CN(c2nc(nc(n2)NCCNC(=O)CNc3nc(nc(n3)N(CCCN)CCCN)NCCNC(=O)CNc4nc(nc(n4)N(Cc5ccccc5)Cc6ccccc6)NCCNC(=O)CNc7nc(nc(n7)N(CCCN)CCCN)NCCNC(=O)C)NCC(=O)N)Cc8ccccc8
Canonical_SMILESNCCCN(c1nc(NCCNC(=O)CNc2nc(NCCNC(=O)CNc3nc(NCCNC(=O)C)nc(n3)N(CCCN)CCCN)nc(n2)N(Cc2ccccc2)Cc2ccccc2)nc(n1)NCC(=O)NCCNc1nc(NCC(=O)N)nc(n1)N(Cc1ccccc1)Cc1ccccc1)CCCN
InChI1/C70H101N33O5/c1-50(104)76-30-34-80-59-89-64(96-67(92-59)100(38-14-26-71)39-15-27-72)85-43-56(106)79-33-37-83-62-91-66(99-70(95-62)103(48-53-22-10-4-11-23-53)49-54-24-12-5-13-25-54)87-45-58(108)77-31-35-81-60-90-65(97-68(93-60)101(40-16-28-73)41-17-29-74)86-44-57(107)78-32-36-82-61-88-63(84-42-55(75)105)98-69(94-61)102(46-51-18-6-2-7-19-51)47-52-20-8-3-9-21-52/h2-13,18-25H,14-17,26-49,71-74H2,1H3,(H2,75,105)(H,76,104)(H,77,108)(H,78,107)(H,79,106)(H2,80,85,89,92,96)(H2,81,86,90,93,97)(H2,82,84,88,94,98)(H2,83,87,91,95,99)/f/h76-87H,75H2
InChI_3D1S/C70H101N33O5/c1-50(104)76-30-34-80-59-89-64(96-67(92-59)100(38-14-26-71)39-15-27-72)85-43-56(106)79-33-37-83-62-91-66(99-70(95-62)103(48-53-22-10-4-11-23-53)49-54-24-12-5-13-25-54)87-45-58(108)77-31-35-81-60-90-65(97-68(93-60)101(40-16-28-73)41-17-29-74)86-44-57(107)78-32-36-82-61-88-63(84-42-55(75)105)98-69(94-61)102(46-51-18-6-2-7-19-51)47-52-20-8-3-9-21-52/h2-13,18-25H,14-17,26-49,71-74H2,1H3,(H2,75,105)(H,76,104)(H,77,108)(H,78,107)(H,79,106)(H2,80,85,89,92,96)(H2,81,86,90,93,97)(H2,82,84,88,94,98)(H2,83,87,91,95,99)
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DuplicatesCHEMBL5186634_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186634_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186634_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186634_p0.sdf