CompChem-Database: details for selected entry

DB14815 (12044)

FormulaC48H82O18
MW947.16
InChIKeyPWAOOJDMFUQOKB-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms148
Number_Heavy_Atoms66
Number_Rings7
Number_Bonds154
Rotat_Bonds24
Unbranched_Chain3
Chiral_Centers26
ONatoms18
HB_Donor12
HB_Acceptor12
OpenEye_HB_Donors12
OpenEye_HB_Acceptors18
Lipinski_HB_Donors12
Lipinski_HB_Acceptors18
Lipinski_Violations3
XLogP30
XLogP1.66
logP-0.0284
PSA298.14
MR237.028
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-825.16251
PM7_Total_Energy_ev-12318.4561
PM7_Electronic_Energy_ev-178212.58337
PM7_Dipole_Debye5.43994
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.965
PM7_LUMO_Energy_ev1.125
PM7_COSMO_Area_square_ang804.57
PM7_COSMO_Volue_cubic_ang1163.41
PM7_Electron_Affinity_ev-1.125
PM7_Ionization_Energy_ev8.965
PM7_Energy_Gap_ev10.09
PM7_Global_Hardness_ev5.045
PM7_Global_Softness_ev0.19821605550049554
PM7_Chemical_Potential_ev-3.92
PM7_Electronigativity_ev3.92
PM7_Back_Donation_Energy_ev-1.26125
PM7_Electrophilicity_ev1.5229335976214073
OPENEYE_Name(2~{S},3~{R},4~{R},5~{R},6~{S})-2-[(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[[(3~{S},5~{R},6~{S},8~{R},9~{R},10~{R},12~{R},13~{R},14~{R},17~{S})-17-[(1~{S})-1,5-dimethyl-1-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-hex-4-enyl]-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol
SMILESC(=C(C)C)CCC(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)C)O)O)O)C)O)C)(C)OC7C(C(C(C(O7)CO)O)O)O
Canonical_SMILESOC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2[C@@](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
InChI1/C48H82O18/c1-21(2)11-10-14-48(9,66-42-38(60)35(57)32(54)26(19-49)63-42)23-12-16-46(7)30(23)24(51)17-28-45(6)15-13-29(52)44(4,5)40(45)25(18-47(28,46)8)62-43-39(36(58)33(55)27(20-50)64-43)65-41-37(59)34(56)31(53)22(3)61-41/h11,22-43,49-60H,10,12-20H2,1-9H3
InChI_3D1S/C48H82O18/c1-21(2)11-10-14-48(9,66-42-38(60)35(57)32(54)26(19-49)63-42)23-12-16-46(7)30(23)24(51)17-28-45(6)15-13-29(52)44(4,5)40(45)25(18-47(28,46)8)62-43-39(36(58)33(55)27(20-50)64-43)65-41-37(59)34(56)31(53)22(3)61-41/h11,22-43,49-60H,10,12-20H2,1-9H3/t22-,23-,24+,25-,26+,27+,28+,29-,30-,31-,32+,33+,34+,35-,36-,37+,38+,39+,40-,41-,42-,43+,45+,46+,47+,48-/m0/s1
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DuplicatesDB14815
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14815.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14815.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14815.sdf