CompChem-Database: details for selected entry

DB06749 (6079)

FormulaC54H92O23
MW1109.31
InChIKeyGZYPWOGIYAIIPV-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms169
Number_Heavy_Atoms77
Number_Rings8
Number_Bonds176
Rotat_Bonds31
Unbranched_Chain3
Chiral_Centers30
ONatoms23
HB_Donor15
HB_Acceptor15
OpenEye_HB_Donors15
OpenEye_HB_Acceptors23
Lipinski_HB_Donors15
Lipinski_HB_Acceptors23
Lipinski_Violations3
XLogP30
XLogP0.44
logP-2.2026
PSA377.29
MR269.411
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1031.15602
PM7_Total_Energy_ev-14666.5971
PM7_Electronic_Energy_ev-219591.06287
PM7_Dipole_Debye5.33042
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.09
PM7_LUMO_Energy_ev0.912
PM7_COSMO_Area_square_ang938.67
PM7_COSMO_Volue_cubic_ang1332.52
PM7_Electron_Affinity_ev-0.912
PM7_Ionization_Energy_ev9.09
PM7_Energy_Gap_ev10.002
PM7_Global_Hardness_ev5.001
PM7_Global_Softness_ev0.19996000799840033
PM7_Chemical_Potential_ev-4.089
PM7_Electronigativity_ev4.089
PM7_Back_Donation_Energy_ev-1.25025
PM7_Electrophilicity_ev1.6716577684463108
OPENEYE_Name(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[[(2~{R},3~{S},4~{S},5~{R},6~{S})-6-[(1~{S})-1-[(3~{S},5~{R},8~{R},9~{R},10~{R},12~{R},13~{R},14~{R},17~{S})-3-[(2~{R},3~{R},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-1,5-dimethyl-hex-4-enoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILESC(=C(C)C)CCC(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)(C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O
Canonical_SMILESOC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChI1/C54H92O23/c1-23(2)10-9-14-54(8,77-48-44(69)40(65)37(62)29(74-48)22-70-46-42(67)38(63)34(59)26(19-55)71-46)24-11-16-53(7)33(24)25(58)18-31-51(5)15-13-32(50(3,4)30(51)12-17-52(31,53)6)75-49-45(41(66)36(61)28(21-57)73-49)76-47-43(68)39(64)35(60)27(20-56)72-47/h10,24-49,55-69H,9,11-22H2,1-8H3
InChI_3D1S/C54H92O23/c1-23(2)10-9-14-54(8,77-48-44(69)40(65)37(62)29(74-48)22-70-46-42(67)38(63)34(59)26(19-55)71-46)24-11-16-53(7)33(24)25(58)18-31-51(5)15-13-32(50(3,4)30(51)12-17-52(31,53)6)75-49-45(41(66)36(61)28(21-57)73-49)76-47-43(68)39(64)35(60)27(20-56)72-47/h10,24-49,55-69H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28+,29+,30-,31+,32-,33-,34+,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,46+,47-,48-,49-,51-,52+,53+,54-/m0/s1
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DuplicatesDB06749
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06749.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06749.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06749.sdf