CompChem-Database: details for selected entry

ChEBI10120 (4666)

FormulaC51H80O18
MW981.18
InChIKeySPFBVQWRJFUDBB-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms149
Number_Heavy_Atoms69
Number_Rings9
Number_Bonds157
Rotat_Bonds17
Unbranched_Chain1
Chiral_Centers25
ONatoms18
HB_Donor6
HB_Acceptor8
OpenEye_HB_Donors6
OpenEye_HB_Acceptors16
Lipinski_HB_Donors6
Lipinski_HB_Acceptors18
Lipinski_Violations4
XLogP30
XLogP5.08
logP3.1635
PSA247.82
MR245.028
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-812.93374
PM7_Total_Energy_ev-12660.79665
PM7_Electronic_Energy_ev-182810.14766
PM7_Dipole_Debye3.50513
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.249
PM7_LUMO_Energy_ev0.815
PM7_COSMO_Area_square_ang839.53
PM7_COSMO_Volue_cubic_ang1199.79
PM7_Electron_Affinity_ev-0.815
PM7_Ionization_Energy_ev9.249
PM7_Energy_Gap_ev10.064
PM7_Global_Hardness_ev5.032
PM7_Global_Softness_ev0.1987281399046105
PM7_Chemical_Potential_ev-4.217
PM7_Electronigativity_ev4.217
PM7_Back_Donation_Energy_ev-1.258
PM7_Electrophilicity_ev1.76700009936407
OPENEYE_Name[(2~{S},3~{R},4~{R},5~{S},6~{S})-3-acetoxy-2-[[(1~{S},2~{R},5~{R},7~{S},10~{R},11~{R},14~{R},15~{S},16~{S},18~{R},20~{S})-7-[(2~{S},3~{R},4~{R},5~{S})-3,4-dihydroxy-5-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.0^{1,14}.0^{2,11}.0^{5,10}.0^{15,20}]tricosan-16-yl]oxy]-5-hydroxy-6-methyl-tetrahydropyran-4-yl] acetate
SMILESC(=C(C)C)C1CC(C2C3CCC4C5(CCC(C(C5CCC4(C36CC2(O1)OC6)C)(C)C)OC7C(C(C(CO7)OC8C(C(C(C(O8)C)O)O)O)O)O)C)(C)OC9C(C(C(C(O9)C)O)OC(=O)C)OC(=O)C
Canonical_SMILESCC(=C[C@@H]1O[C@@]23OC[C@@]4(C2)[C@@H]([C@H]3[C@@](C1)(C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)O)CC[C@H]1[C@@]4(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)C
InChI1/C51H80O18/c1-23(2)18-28-19-49(11,69-45-41(65-27(6)53)40(64-26(5)52)35(55)25(4)63-45)42-29-12-13-32-47(9)16-15-33(46(7,8)31(47)14-17-48(32,10)50(29)21-51(42,68-28)61-22-50)67-43-38(58)36(56)30(20-60-43)66-44-39(59)37(57)34(54)24(3)62-44/h18,24-25,28-45,54-59H,12-17,19-22H2,1-11H3
InChI_3D1S/C51H80O18/c1-23(2)18-28-19-49(11,69-45-41(65-27(6)53)40(64-26(5)52)35(55)25(4)63-45)42-29-12-13-32-47(9)16-15-33(46(7,8)31(47)14-17-48(32,10)50(29)21-51(42,68-28)61-22-50)67-43-38(58)36(56)30(20-60-43)66-44-39(59)37(57)34(54)24(3)62-44/h18,24-25,28-45,54-59H,12-17,19-22H2,1-11H3/t24-,25-,28-,29+,30-,31-,32+,33-,34-,35-,36-,37+,38+,39+,40+,41+,42-,43-,44-,45-,47-,48+,49-,50-,51-/m0/s1
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DuplicatesChEBI10120
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10120.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10120.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10120.sdf