CompChem-Database: details for selected entry

ChEBI182164 (97399)

FormulaC62H92O19
MW1141.4
InChIKeyWFCQOYJANLJDGJ-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms173
Number_Heavy_Atoms81
Number_Rings14
Number_Bonds186
Rotat_Bonds6
Unbranched_Chain2
Chiral_Centers31
ONatoms19
HB_Donor5
HB_Acceptor5
OpenEye_HB_Donors5
OpenEye_HB_Acceptors19
Lipinski_HB_Donors5
Lipinski_HB_Acceptors19
Lipinski_Violations2
XLogP30
XLogP4.5
logP4.6433
PSA230.37
MR290.319
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-761.33203
PM7_Total_Energy_ev-14466.16257
PM7_Electronic_Energy_ev-202717.82341
PM7_Dipole_Debye3.75509
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.349
PM7_LUMO_Energy_ev0.631
PM7_COSMO_Area_square_ang995.51
PM7_COSMO_Volue_cubic_ang1338.49
PM7_Electron_Affinity_ev-0.631
PM7_Ionization_Energy_ev9.349
PM7_Energy_Gap_ev9.98
PM7_Global_Hardness_ev4.99
PM7_Global_Softness_ev0.20040080160320642
PM7_Chemical_Potential_ev-4.359
PM7_Electronigativity_ev4.359
PM7_Back_Donation_Energy_ev-1.2475
PM7_Electrophilicity_ev1.903895891783567
OPENEYE_Name(1~{R},3~{S},8~{R},10~{S},13~{R},15~{S},17~{R},21~{S},23~{S},25~{R},27~{S},29~{R},31~{Z},33~{S},35~{R},37~{R},38~{S},40~{R},42~{R},44~{S},46~{R},48~{S},49~{S},51~{R},54~{S},56~{S},59~{R},61~{S},63~{R},65~{S},67~{R},69~{S})-56-(hydroxymethyl)-38,42,49,59,61-pentamethyl-2,9,14,18,24,28,34,39,45,50,55,60,64,68-tetradecaoxatetradecacyclo[36.32.0.0^{3,35}.0^{8,33}.0^{10,29}.0^{13,27}.0^{15,25}.0^{17,23}.0^{40,69}.0^{44,67}.0^{46,65}.0^{49,63}.0^{51,61}.0^{54,59}]heptaconta-5,11,31-triene-21,37,48,56-tetrol
SMILESC1=CCC2C(CC(C3(C(O2)CC4C(O3)CC(CC5C(O4)CC6C(O5)CC(C7(C(O6)CC8(C(O7)CCC9C(O8)(CCC(O9)(CO)O)C)C)C)O)C)C)O)OC2C=CCC3C(C=CC4C(O3)CC3C(O4)CC4C(O3)CC(CCO4)O)OC2C1
Canonical_SMILESOC[C@]1(O)CC[C@@]2([C@@H](O1)CC[C@@H]1[C@](O2)(C)C[C@@H]2[C@](O1)(C)[C@@H](O)C[C@@H]1[C@@H](O2)C[C@H]2O[C@H]3C[C@H]4O[C@H]5C/C=C/C[C@@H]6[C@@H](O[C@@H]5C[C@H]([C@@]4(O[C@@H]3C[C@@H](C[C@@H]2O1)C)C)O)C=CC[C@@H]1[C@@H](O6)C=C[C@@H]2[C@@H](O1)C[C@@H]1[C@@H](O2)C[C@@H]2[C@@H](O1)C[C@@H](O)CCO2)C
InChI1/C62H92O19/c1-32-21-41-45(26-47-49(73-41)28-53(66)61(5)57(77-47)30-59(3)55(79-61)16-15-54-58(2,81-59)18-19-62(67,31-63)80-54)75-50-29-56-60(4,78-51(50)22-32)52(65)27-48-37(76-56)10-7-6-9-34-35(71-48)11-8-12-36-38(69-34)13-14-39-43(70-36)25-46-44(72-39)24-40-42(74-46)23-33(64)17-20-68-40/h6-8,11,13-14,32-57,63-67H,9-10,12,15-31H2,1-5H3
InChI_3D1S/C62H92O19/c1-32-21-41-45(26-47-49(73-41)28-53(66)61(5)57(77-47)30-59(3)55(79-61)16-15-54-58(2,81-59)18-19-62(67,31-63)80-54)75-50-29-56-60(4,78-51(50)22-32)52(65)27-48-37(76-56)10-7-6-9-34-35(71-48)11-8-12-36-38(69-34)13-14-39-43(70-36)25-46-44(72-39)24-40-42(74-46)23-33(64)17-20-68-40/h6-8,11,13-14,32-57,63-67H,9-10,12,15-31H2,1-5H3/b7-6+,11-8-/t32-,33+,34-,35+,36-,37+,38+,39-,40-,41+,42+,43+,44+,45-,46-,47+,48-,49-,50+,51-,52-,53+,54+,55-,56-,57-,58-,59+,60+,61+,62+/m1/s1
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DuplicatesChEBI182164
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182164.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182164.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182164.sdf