CompChem-Database: details for selected entry

DB09372_s0 (8978)

FormulaC76H52O46
MW1701.22
InChIKeyLRBQNJMCXXYXIU-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms174
Number_Heavy_Atoms122
Number_Rings11
Number_Bonds184
Rotat_Bonds56
Unbranched_Chain2
Chiral_Centers5
ONatoms46
HB_Donor25
HB_Acceptor35
OpenEye_HB_Donors25
OpenEye_HB_Acceptors11
Lipinski_HB_Donors25
Lipinski_HB_Acceptors46
Lipinski_Violations3
XLogP30
XLogP-2.5
logP4.8381
PSA777.98
MR391.507
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1625.65155
PM7_Total_Energy_ev-23616.31377
PM7_Electronic_Energy_ev-411196.97873
PM7_Dipole_Debye2.93911
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.418
PM7_LUMO_Energy_ev-1.35
PM7_COSMO_Area_square_ang1160.44
PM7_COSMO_Volue_cubic_ang1785.47
PM7_Electron_Affinity_ev1.35
PM7_Ionization_Energy_ev9.418
PM7_Energy_Gap_ev8.068
PM7_Global_Hardness_ev4.034
PM7_Global_Softness_ev0.2478929102627665
PM7_Chemical_Potential_ev-5.384
PM7_Electronigativity_ev5.384
PM7_Back_Donation_Energy_ev-1.0085
PM7_Electrophilicity_ev3.592892414476946
OPENEYE_Name[2,3-dihydroxy-5-[[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-benzoyl]oxy]tetrahydropyran-2-yl]methoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate
SMILESc1c(cc(c(c1O)O)O)C(=O)Oc2cc(cc(c2O)O)C(=O)OC3C(C(OC(C3OC(=O)c4cc(c(c(c4)OC(=O)c5cc(c(c(c5)O)O)O)O)O)OC(=O)c6cc(c(c(c6)OC(=O)c7cc(c(c(c7)O)O)O)O)O)COC(=O)c8cc(c(c(c8)OC(=O)c9cc(c(c(c9)O)O)O)O)O)OC(=O)c1cc(c(c(c1)OC(=O)c1cc(c(c(c1)O)O)O)O)O
Canonical_SMILESO=C(c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O)O[C@@H]1[C@@H](COC(=O)c2cc(O)c(c(c2)OC(=O)c2cc(O)c(c(c2)O)O)O)O[C@@H]([C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O)OC(=O)c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O)OC(=O)c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O
InChI1/C76H52O46/c77-32-1-22(2-33(78)53(32)92)67(103)113-47-16-27(11-42(87)58(47)97)66(102)112-21-52-63(119-72(108)28-12-43(88)59(98)48(17-28)114-68(104)23-3-34(79)54(93)35(80)4-23)64(120-73(109)29-13-44(89)60(99)49(18-29)115-69(105)24-5-36(81)55(94)37(82)6-24)65(121-74(110)30-14-45(90)61(100)50(19-30)116-70(106)25-7-38(83)56(95)39(84)8-25)76(118-52)122-75(111)31-15-46(91)62(101)51(20-31)117-71(107)26-9-40(85)57(96)41(86)10-26/h1-20,52,63-65,76-101H,21H2
InChI_3D1S/C76H52O46/c77-32-1-22(2-33(78)53(32)92)67(103)113-47-16-27(11-42(87)58(47)97)66(102)112-21-52-63(119-72(108)28-12-43(88)59(98)48(17-28)114-68(104)23-3-34(79)54(93)35(80)4-23)64(120-73(109)29-13-44(89)60(99)49(18-29)115-69(105)24-5-36(81)55(94)37(82)6-24)65(121-74(110)30-14-45(90)61(100)50(19-30)116-70(106)25-7-38(83)56(95)39(84)8-25)76(118-52)122-75(111)31-15-46(91)62(101)51(20-31)117-71(107)26-9-40(85)57(96)41(86)10-26/h1-20,52,63-65,76-101H,21H2/t52-,63-,64+,65-,76-/m1/s1
AuxInfo1/0/N:9,10,3,4,1,2,5,6,7,8,15,12,11,13,14,20,17,16,18,19,76,25,22,21,23,24,30,27,26,28,29,39,40,33,34,31,32,35,36,37,38,45,42,41,43,44,50,47,46,48,49,74,55,52,51,53,54,60,57,56,58,59,72,71,73,70,65,62,61,63,64,67,66,68,69,75,96,97,90,91,88,89,92,93,94,95,102,99,98,100,101,107,104,103,105,106,112,109,108,110,111,86,81,78,77,79,80,83,82,84,85,122,117,114,113,115,116,87,119,118,120,121/E:(1,2)(3,4)(5,6)(7,8)(9,10)(32,33)(34,35)(36,37)(38,39)(40,41)(77,78)(79,80)(81,82)(83,84)(85,86)/rA:174cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;;;d1s2;d3s4;d5s6;d7s8;d9s10;d11s16;d12s17;d13s18;d14s19;d15s20;s1;d2;s3;d4;s5;d6;s7;d8;s9;d10;s11;s12;s13;s14;s15;d16;d17;d18;d19;d20;d31s32;d33s34;d35s36;d37s38;d39s40;d41s46;d42s47;d43s48;d44s49;d45s50;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;;s71;s71;s72;s73;s74;d61;d62;d63;d64;d65;d66;d67;d68;d69;d70;s74s75;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s46s61;s47s62;s48s63;s49s64;s50s65;s66s71;s67s72;s68s73;s69s75;s70s76;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s71;s72;s73;s74;s75;s76;s76;s88;s89;s90;s91;s92;s93;s94;s95;s96;s97;s98;s99;s100;s101;s102;s103;s104;s105;s106;s107;s108;s109;s110;s111;s112;/rC:3.6407,-7.0566,0;2.0127,-6.4569,0;-5.139,-6.1962,0;-5.4385,-4.4873,0;8.7991,.1221,0;7.4657,-.9879,0;5.6584,7.5926,0;5.9479,5.882,0;-9.7846,1.6792,0;-8.4545,2.7931,0;3.7351,-1.7601,0;-.5123,-3.6162,0;4.2593,2.8522,0;.2771,4.9147,0;-5.2369,-1.0375,0;2.4049,-2.874,0;-2.1438,-3.026,0;4.5589,1.1432,0;1.9052,4.3149,0;-5.5415,.6706,0;2.9987,-6.2899,0;-4.7987,-5.2559,0;7.8141,-.0505,0;5.3126,6.6543,0;-8.8001,1.8547,0;2.7506,-1.9356,0;-1.1588,-2.8533,0;3.9191,1.9118,0;.9192,4.1479,0;-4.8994,-.0961,0;3.2932,-7.9999,0;1.6652,-7.4001,0;-6.1291,-6.3698,0;-6.4286,-4.6608,0;9.4422,-.6504,0;8.1088,-1.7604,0;6.6495,7.7604,0;6.939,6.0497,0;-10.43,2.4499,0;-9.0998,3.5638,0;4.3805,-2.5307,0;-.8542,-4.5615,0;5.2494,3.0258,0;.6247,5.8579,0;-6.2264,-1.214,0;3.0503,-3.6447,0;-2.4858,-3.9712,0;5.549,1.3168,0;2.2527,5.2581,0;-6.5311,.4941,0;2.3037,-8.1764,0;-6.7789,-5.6029,0;9.1003,-1.5956,0;7.2948,6.9897,0;-10.0909,3.3961,0;4.0414,-3.4769,0;-1.8427,-4.7438,0;5.8993,2.259,0;1.6142,6.0344,0;-6.8786,-.4491,0;3.3444,-5.3516,0;-3.8137,-5.0832,0;7.1743,.7181,0;3.5871,6.3623,0;-8.1581,1.0881,0;2.1086,-1.169,0;-.8186,-1.9129,0;2.9341,1.7391,0;.5734,3.2096,0;-3.9149,.0795,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;4.3299,-5.1818,0;-3.1717,-5.8499,0;7.52,1.6564,0;2.9496,7.1327,0;-8.501,.1487,0;2.4515,-.2296,0;.1659,-1.7374,0;2.2921,2.5057,0;-.412,3.0398,0;-3.2707,-.6853,0;0,2.0104,0;3.9353,-8.7665,0;.6792,-7.567,0;-6.4693,-7.3101,0;-7.0684,-3.8922,0;10.4272,-.4777,0;7.7603,-2.6977,0;6.9952,8.6987,0;7.5742,5.2774,0;-11.4145,2.2743,0;-8.7541,4.5021,0;5.3649,-2.3551,0;-.2077,-5.3244,0;5.5896,3.9661,0;-.0174,6.6246,0;-6.5638,-2.1553,0;1.958,-9.1147,0;-7.7639,-5.7756,0;9.7401,-2.3642,0;8.2808,7.1566,0;-10.7329,4.1627,0;4.6834,-4.2436,0;-2.1829,-5.6841,0;6.8843,2.4317,0;1.9599,6.9727,0;-7.863,-.6247,0;2.7046,-4.583,0;-3.4707,-4.1439,0;6.1888,.5483,0;3.2387,5.4249,0;-7.1731,1.2607,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.2132,2.441,0;-3.5748,1.0198,0;4.1334,-6.971,0;1.6934,-6.0721,0;-4.8174,-6.5791,0;-5.2663,-4.0178,0;8.9713,.5916,0;6.9728,-1.0721,0;5.3391,7.9774,0;5.773,5.4135,0;-9.9554,1.2093,0;-7.9618,2.8787,0;3.9059,-1.2901,0;-.0202,-3.5277,0;3.9377,3.235,0;-.2155,4.8291,0;-4.9142,-1.4194,0;1.9123,-2.9597,0;-2.4654,-2.6431,0;4.3868,.6738,0;2.2245,3.9301,0;-5.3707,1.1405,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-2.5025,.7032,0;-2.6781,1.6877,0;4.4278,-8.6802,0;.505,-8.0356,0;-6.1471,-7.6925,0;-7.5611,-3.9771,0;10.5987,-.008,0;8.0791,-3.083,0;6.6753,9.083,0;8.0674,5.3593,0;-11.5846,1.8041,0;-9.074,4.8864,0;5.535,-1.8849,0;.2842,-5.2351,0;5.2674,4.3485,0;-.5099,6.5382,0;-6.2406,-2.5368,0;2.2779,-9.499,0;-7.9354,-6.2453,0;10.2328,-2.2793,0;8.455,7.6253,0;-11.2254,4.0764,0;5.1759,-4.1573,0;-1.8608,-6.0665,0;7.0557,2.9013,0;1.64,7.357,0;-8.0331,-1.0949,0;
DuplicatesDB09372_s0
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09372_s0.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09372_s0.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09372_s0.sdf