CompChem-Database: details for selected entry

ChEBI190260 (104353)

FormulaC54H76N2O10
MW913.2
InChIKeyFHCSEAYKGLTPDJ-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms142
Number_Heavy_Atoms66
Number_Rings13
Number_Bonds154
Rotat_Bonds5
Unbranched_Chain1
Chiral_Centers22
ONatoms12
HB_Donor5
HB_Acceptor8
OpenEye_HB_Donors5
OpenEye_HB_Acceptors12
Lipinski_HB_Donors5
Lipinski_HB_Acceptors12
Lipinski_Violations2
XLogP30
XLogP4.14
logP5.7269
PSA180.92
MR246.713
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-473.20708
PM7_Total_Energy_ev-10987.3765
PM7_Electronic_Energy_ev-149323.82657
PM7_Dipole_Debye3.60918
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.514
PM7_LUMO_Energy_ev-0.435
PM7_COSMO_Area_square_ang795.14
PM7_COSMO_Volue_cubic_ang1102.84
PM7_Electron_Affinity_ev0.435
PM7_Ionization_Energy_ev9.514
PM7_Energy_Gap_ev9.079
PM7_Global_Hardness_ev4.5395
PM7_Global_Softness_ev0.22028857803722876
PM7_Chemical_Potential_ev-4.9745
PM7_Electronigativity_ev4.9745
PM7_Back_Donation_Energy_ev-1.134875
PM7_Electrophilicity_ev2.725592053089547
OPENEYE_Namepentahydroxy(nonamethyl)trispiro[BLAH]one
SMILESc12c(nc3c(n1)CC4(C(C3)CC(C5C4CC(C6(C5=CC7C6(C(C8(O7)CCC(CO8)(C)O)C)O)C)O)O)C)CC9(C(C2)CCC1C9CC(=O)C11CC2C(C1(C)O)C(C1(O2)CCC(O1)(C)C)C)C
Canonical_SMILESO[C@H]1C[C@H]2Cc3nc4C[C@@]5(C)[C@H](Cc4nc3C[C@@]2([C@@H]2[C@@H]1C1=C[C@H]3[C@]([C@@]1(C)[C@@H](C2)O)(O)[C@@H]([C@]1(O3)CC[C@](CO1)(C)O)C)C)CC[C@@H]1[C@@H]5CC(=O)[C@@]21C[C@H]1[C@@H]([C@]2(C)O)[C@@H]([C@@]2(O1)CCC(O2)(C)C)C
InChI1/C54H76N2O10/c1-26-44-39(64-52(26)14-12-45(3,4)66-52)24-51(50(44,9)61)30-11-10-28-16-34-36(22-47(28,6)31(30)19-41(51)59)56-35-17-29-18-38(57)43-32(48(29,7)23-37(35)55-34)20-40(58)49(8)33(43)21-42-54(49,62)27(2)53(65-42)15-13-46(5,60)25-63-53/h21,26-32,38-40,42-44,57-58,60-62H,10-20,22-25H2,1-9H3
InChI_3D1S/C54H76N2O10/c1-26-44-39(64-52(26)14-12-45(3,4)66-52)24-51(50(44,9)61)30-11-10-28-16-34-36(22-47(28,6)31(30)19-41(51)59)56-35-17-29-18-38(57)43-32(48(29,7)23-37(35)55-34)20-40(58)49(8)33(43)21-42-54(49,62)27(2)53(65-42)15-13-46(5,60)25-63-53/h21,26-32,38-40,42-44,57-58,60-62H,10-20,22-25H2,1-9H3/t26-,27+,28-,29+,30+,31-,32-,38-,39-,40+,42-,43+,44-,46-,47-,48-,49+,50-,51-,52+,53+,54+/m0/s1
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DuplicatesChEBI190260
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190260.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190260.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190260.sdf