CompChem-Database: details for selected entry

ChEBI180887_s0 (96673)

FormulaC53H88O23
MW1093.26
InChIKeyMCLHEEFYPPASJO-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms164
Number_Heavy_Atoms76
Number_Rings8
Number_Bonds171
Rotat_Bonds29
Unbranched_Chain3
Chiral_Centers28
ONatoms23
HB_Donor14
HB_Acceptor15
OpenEye_HB_Donors14
OpenEye_HB_Acceptors23
Lipinski_HB_Donors14
Lipinski_HB_Acceptors23
Lipinski_Violations3
XLogP30
XLogP-0.11
logP-2.3845
PSA374.13
MR263.68
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1049.14302
PM7_Total_Energy_ev-14490.49491
PM7_Electronic_Energy_ev-219907.17507
PM7_Dipole_Debye5.91139
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.393
PM7_LUMO_Energy_ev0.6
PM7_COSMO_Area_square_ang865.41
PM7_COSMO_Volue_cubic_ang1298.68
PM7_Electron_Affinity_ev-0.6
PM7_Ionization_Energy_ev9.393
PM7_Energy_Gap_ev9.993
PM7_Global_Hardness_ev4.9965
PM7_Global_Softness_ev0.20014009806864805
PM7_Chemical_Potential_ev-4.3965
PM7_Electronigativity_ev4.3965
PM7_Back_Donation_Energy_ev-1.249125
PM7_Electrophilicity_ev1.9342752176523565
OPENEYE_Name(3~{R},5~{S},8~{S},9~{S},10~{S},13~{R},14~{R},17~{S})-17-[(~{E},1~{S})-1,5-dihydroxy-1,5-dimethyl-hex-3-enyl]-3-[(2~{R},3~{S},4~{S},5~{S})-3-[(2~{R},3~{S},4~{S},5~{R},6~{S})-4,5-dihydroxy-6-methyl-3-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-4,4,8,10-tetramethyl-14-[[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-1,2,3,5,6,7,9,11,12,13,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
SMILESC1(=O)CC2(C(C1C(C)(CC=CC(C)(C)O)O)CCC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(CO5)O)O)OC6C(C(C(C(O6)C)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)COC8C(C(C(C(O8)CO)O)O)O
Canonical_SMILESOC[C@@H]1O[C@H](OC[C@]23CC(=O)[C@@H]([C@H]2CC[C@@H]2[C@]3(C)CC[C@H]3[C@@]2(C)CC[C@H](C3(C)C)O[C@H]2OC[C@@H]([C@@H]([C@@H]2O[C@H]2O[C@@H](C)[C@@H]([C@@H]([C@@H]2O[C@H]2O[C@@H](CO)[C@@H]([C@@H]([C@@H]2O)O)O)O)O)O)O)[C@](C/C=C/C(O)(C)C)(O)C)[C@H]([C@H]([C@H]1O)O)O
InChI1/C53H88O23/c1-23-33(58)39(64)43(75-45-41(66)38(63)36(61)28(20-55)73-45)47(71-23)76-42-34(59)26(57)21-69-46(42)74-31-13-16-50(6)29(49(31,4)5)12-17-51(7)30(50)11-10-24-32(52(8,68)15-9-14-48(2,3)67)25(56)18-53(24,51)22-70-44-40(65)37(62)35(60)27(19-54)72-44/h9,14,23-24,26-47,54-55,57-68H,10-13,15-22H2,1-8H3
InChI_3D1S/C53H88O23/c1-23-33(58)39(64)43(75-45-41(66)38(63)36(61)28(20-55)73-45)47(71-23)76-42-34(59)26(57)21-69-46(42)74-31-13-16-50(6)29(49(31,4)5)12-17-51(7)30(50)11-10-24-32(52(8,68)15-9-14-48(2,3)67)25(56)18-53(24,51)22-70-44-40(65)37(62)35(60)27(19-54)72-44/h9,14,23-24,26-47,54-55,57-68H,10-13,15-22H2,1-8H3/b14-9+/t23-,24+,26-,27-,28-,29+,30-,31+,32+,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45+,46+,47+,50+,51-,52-,53+/m0/s1
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DuplicatesChEBI180887_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180887_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180887_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180887_s0.sdf