CompChem-Database: details for selected entry

DB06431_t0 (5839)

FormulaC70H97Cl2NO38
MW1631.43
InChIKeyUPADRKHAIMTUCC-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms209
Number_Heavy_Atoms111
Number_Rings13
Number_Bonds221
Rotat_Bonds30
Unbranched_Chain3
Chiral_Centers35
ONatoms39
HB_Donor8
HB_Acceptor12
OpenEye_HB_Donors8
OpenEye_HB_Acceptors32
Lipinski_HB_Donors8
Lipinski_HB_Acceptors39
Lipinski_Violations3
XLogP30
XLogP3.03
logP1.6767
PSA485.62
MR365.185
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1428.91619
PM7_Total_Energy_ev-21841.65989
PM7_Electronic_Energy_ev-328397.01384
PM7_Dipole_Debye9.18973
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.458
PM7_LUMO_Energy_ev-0.887
PM7_COSMO_Area_square_ang1335.82
PM7_COSMO_Volue_cubic_ang1799.6
PM7_Electron_Affinity_ev0.887
PM7_Ionization_Energy_ev9.458
PM7_Energy_Gap_ev8.571
PM7_Global_Hardness_ev4.2855
PM7_Global_Softness_ev0.2333450005833625
PM7_Chemical_Potential_ev-5.1725
PM7_Electronigativity_ev5.1725
PM7_Back_Donation_Energy_ev-1.071375
PM7_Electrophilicity_ev3.1215443063819857
OPENEYE_Name[(2~{R},3~{R},4~{R},6~{S})-6-[(2~{R},2'~{R},3'~{S},3~{a}~{R},4~{R},4'~{R},6~{S},7~{S},7~{a}~{R})-6-[(2~{S},3~{R},4~{R},5~{S},6~{R})-2-[(2~{R},3~{S},4~{S},5~{S},6~{S})-6-[(3~{a}~{R},3'~{a}~{S},4~{R},6'~{S},7~{R},7'~{R},7~{a}~{S},7'~{a}~{S})-7-(2,4-dihydroxy-6-methyl-benzoyl)oxy-7'-hydroxy-spiro[3~{a},6,7,7~{a}-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4,2'-4,6,7,7~{a}-tetrahydro-3~{a}~{H}-[1,3]dioxolo[4,5-c]pyran]-6'-yl]oxy-4-hydroxy-5-methoxy-2-(methoxymethyl)tetrahydropyran-3-yl]oxy-3-hydroxy-5-methoxy-6-methyl-tetrahydropyran-4-yl]oxy-4',7-dihydroxy-2',4,7~{a}-trimethyl-spiro[3~{a},4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,6'-tetrahydropyran]-3'-yl]oxy-4-[(2~{S},4~{S},5~{R},6~{S})-5-methoxy-4,6-dimethyl-4-nitro-tetrahydropyran-2-yl]oxy-2-methyl-tetrahydropyran-3-yl] 3,5-dichloro-4-hydroxy-2-methoxy-6-methyl-benzoate
SMILESc1c(c(c(cc1O)O)C(=O)OC2COC3(C4C2OCO4)OC5COC(C(C5O3)O)OC6C(C(C(C(O6)COC)OC7C(C(C(C(O7)C)OC)OC8C(C9(C(C(O8)C)OC1(O9)CC(C(C(O1)C)OC1CC(C(C(O1)C)OC(=O)c1c(c(c(c(c1OC)Cl)O)Cl)C)OC1CC(C(C(O1)C)OC)(C)[N+](=O)[O-])O)C)O)O)O)OC)C
Canonical_SMILESCOC[C@H]1O[C@@H](O[C@@H]2OC[C@H]3[C@H]([C@H]2O)O[C@@]2(O3)OC[C@H]([C@H]3[C@H]2OCO3)OC(=O)c2c(C)cc(cc2O)O)[C@H]([C@H]([C@@H]1O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](C)[C@@H]2[C@]([C@@H]1O)(C)O[C@]1(O2)C[C@@H](O)[C@@H]([C@H](O1)C)O[C@@H]1O[C@H](C)[C@H]([C@@H](C1)O[C@@H]1O[C@@H](C)[C@@H]([C@@](C1)(C)[N](=O)O)OC)OC(=O)c1c(C)c(Cl)c(c(c1OC)Cl)O)OC)O)OC
InChI1/C70H97Cl2NO38/c1-24-15-31(74)16-32(75)40(24)61(82)100-36-22-94-70(60-53(36)92-23-93-60)108-37-21-91-63(46(79)52(37)109-70)106-65-56(89-13)45(78)51(35(101-65)20-86-10)104-64-47(80)55(50(87-11)27(4)97-64)105-66-57(81)68(9)59(30(7)98-66)110-69(111-68)18-33(76)48(28(5)107-69)102-38-17-34(99-39-19-67(8,73(84)85)58(90-14)29(6)96-39)49(26(3)95-38)103-62(83)41-25(2)42(71)44(77)43(72)54(41)88-12/h15-16,26-30,33-39,45-53,55-60,63-66,74-81H,17-23H2,1-14H3
InChI_3D1S/C70H98Cl2NO38/c1-24-15-31(74)16-32(75)40(24)61(82)100-36-22-94-70(60-53(36)92-23-93-60)108-37-21-91-63(46(79)52(37)109-70)106-65-56(89-13)45(78)51(35(101-65)20-86-10)104-64-47(80)55(50(87-11)27(4)97-64)105-66-57(81)68(9)59(30(7)98-66)110-69(111-68)18-33(76)48(28(5)107-69)102-38-17-34(99-39-19-67(8,73(84)85)58(90-14)29(6)96-39)49(26(3)95-38)103-62(83)41-25(2)42(71)44(77)43(72)54(41)88-12/h15-16,26-30,33-39,45-53,55-60,63-66,74-81H,17-23H2,1-14H3,(H,84,85)/t26-,27-,28-,29+,30-,33-,34-,35-,36-,37+,38+,39+,45+,46-,47-,48-,49-,50+,51-,52-,53+,55-,56+,57-,58+,59-,60-,63+,64+,65+,66+,67+,68-,69-,70-/m1/s1
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DuplicatesDB06431_t0
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06431_t0.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06431_t0.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06431_t0.sdf