CompChem-Database: details for selected entry

DB15532 (12502)

FormulaC48H78O20
MW975.13
InChIKeyBNMGUJRJUUDLHW-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms146
Number_Heavy_Atoms68
Number_Rings8
Number_Bonds153
Rotat_Bonds23
Unbranched_Chain2
Chiral_Centers28
ONatoms20
HB_Donor13
HB_Acceptor14
OpenEye_HB_Donors13
OpenEye_HB_Acceptors19
Lipinski_HB_Donors13
Lipinski_HB_Acceptors20
Lipinski_Violations3
XLogP30
XLogP-1.06
logP-2.062
PSA335.44
MR235.977
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-906.25997
PM7_Total_Energy_ev-12855.27906
PM7_Electronic_Energy_ev-196915.54041
PM7_Dipole_Debye1.60821
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.054
PM7_LUMO_Energy_ev0.618
PM7_COSMO_Area_square_ang735.06
PM7_COSMO_Volue_cubic_ang1158.02
PM7_Electron_Affinity_ev-0.618
PM7_Ionization_Energy_ev9.054
PM7_Energy_Gap_ev9.672
PM7_Global_Hardness_ev4.836
PM7_Global_Softness_ev0.20678246484698098
PM7_Chemical_Potential_ev-4.218
PM7_Electronigativity_ev4.218
PM7_Back_Donation_Energy_ev-1.209
PM7_Electrophilicity_ev1.839487593052109
OPENEYE_Name[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-[[(2~{R},3~{R},4~{R},5~{S},6~{R})-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl] (1~{S},2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{R},8~{a}~{R},9~{R},10~{R},11~{R},12~{a}~{R},14~{b}~{S})-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6~{a},6~{b},9,12~{a}-hexamethyl-2,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydro-1~{H}-picene-4~{a}-carboxylate
SMILESC1=C2C3C(C(CCC3(CCC2(C4(CC(C5C(C4C1)(CC(C(C5(C)CO)O)O)C)O)C)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)O)O)O)C)C
Canonical_SMILESOC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]([C@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)C[C@@H](O)[C@@H]3[C@]5(C)C[C@H]([C@@H]([C@@]3(C)CO)O)O)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O
InChI1/C48H78O20/c1-19-10-11-48(13-12-46(6)22(28(48)20(19)2)8-9-27-44(4)14-24(52)39(61)45(5,18-50)38(44)23(51)15-47(27,46)7)43(62)68-42-35(59)32(56)30(54)26(66-42)17-63-40-36(60)33(57)37(25(16-49)65-40)67-41-34(58)31(55)29(53)21(3)64-41/h8,19-21,23-42,49-61H,9-18H2,1-7H3
InChI_3D1S/C48H78O20/c1-19-10-11-48(13-12-46(6)22(28(48)20(19)2)8-9-27-44(4)14-24(52)39(61)45(5,18-50)38(44)23(51)15-47(27,46)7)43(62)68-42-35(59)32(56)30(54)26(66-42)17-63-40-36(60)33(57)37(25(16-49)65-40)67-41-34(58)31(55)29(53)21(3)64-41/h8,19-21,23-42,49-61H,9-18H2,1-7H3/t19-,20+,21+,23-,24-,25-,26-,27-,28+,29+,30-,31-,32+,33-,34-,35-,36-,37-,38-,39+,40-,41+,42+,44-,45+,46-,47-,48+/m1/s1
AuxInfo1/0/N:39,40,41,43,45,42,44,1,4,5,7,6,8,10,9,47,46,48,14,15,28,2,16,17,30,29,12,11,21,22,18,19,20,25,24,26,23,13,27,33,32,31,3,36,38,34,37,35,64,65,53,54,58,59,55,56,57,61,60,62,63,49,68,50,52,51,67,66/rA:146cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s5;s6;;;s2;s4;;s5;s11s14;s9s13;s10;;;;s18;s19;s20;s19;s18;s20;s17;s21;s22;s23;s24;s25;s26;s2s6;s3s7s8s11;s10s12s13;s9s12s34;s13s27;s14;s15;s28;s34;s36;s37;s38;s29;s30;s38;d3;s28s32;s29s31;s30s33;s16;s17;s18;s19;s20;s21;s22;s24;s25;s26;s27;s47;s48;s3s31;s23s32;s33s46;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s47;s47;s48;s48;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;s64;s65;/rC:.753,13.4775,0;1.3856,12.6901,0;4.1432,10.6994,0;-.2471,13.3252,0;4.4126,13.1747,0;1.6656,10.939,0;4.0512,12.2181,0;2.6763,11.1024,0;-.3402,10.6437,0;-2.2386,13.0002,0;2.3915,12.8506,0;-.6175,12.3754,0;-1.9767,11.2818,0;3.7624,13.9667,0;2.7562,13.8039,0;-1.3414,10.4846,0;-3.2288,12.8515,0;;6.6111,8.5687,0;2.6828,3.5806,0;-.8675,.4975,0;5.7407,8.0764,0;1.8182,4.0831,0;6.6258,9.5687,0;.8675,.4975,0;3.5532,4.073,0;-3.5976,11.9122,0;-.8675,1.5027,0;4.8761,8.5892,0;1.8241,5.0883,0;5.7613,10.0815,0;.8675,1.5027,0;3.5591,5.0781,0;1.0211,11.7423,0;3.0395,12.0574,0;-1.6138,12.2193,0;.022,11.5884,0;-2.968,11.1288,0;5.2882,14.8237,0;2.7822,15.5537,0;-1.4725,3.1448,0;.3937,12.521,0;-2.6022,12.0672,0;-.9655,11.431,0;-4.5018,10.2862,0;4.2615,6.9507,0;1.2288,6.7339,0;-2.4047,9.4719,0;3.7864,9.7652,0;0,2.0104,0;4.882,9.5944,0;2.6946,5.5909,0;-.7755,8.8287,0;-3.1845,14.6009,0;1.1236,-1.3417,0;8.3383,8.8507,0;3.7985,2.2323,0;-1.4629,-1.1481,0;6.8523,6.7249,0;7.2453,11.2054,0;2.5912,.7997,0;5.2786,4.365,0;-5.0919,12.8229,0;.8886,7.6743,0;-2.0828,8.5251,0;5.1306,10.8575,0;1.2132,2.441,0;3.9103,6.0144,0;.9345,13.9434,0;-.2355,13.8251,0;-.7374,13.4233,0;4.8426,12.9197,0;4.7382,13.5541,0;1.2278,10.6974,0;1.8287,10.4663,0;4.0435,11.7182,0;4.5424,12.1245,0;2.6691,10.6024,0;3.1674,11.0085,0;-.3487,10.1437,0;.1506,10.5485,0;-1.7997,13.2397,0;-2.3979,13.4742,0;2.2136,12.3834,0;-.9308,12.7651,0;-2.29,11.6714,0;3.5975,14.4387,0;2.2652,13.8984,0;-1.78,10.2445,0;-3.7189,12.9507,0;-.321,-.3833,0;6.7771,8.0971,0;2.3595,3.1991,0;-1.36,.5838,0;5.4152,7.6969,0;1.3262,4.1724,0;7.117,9.4751,0;1.0376,.0273,0;3.7205,3.6018,0;-3.9275,11.5365,0;-1.3597,1.4149,0;4.3844,8.6799,0;1.3314,5.0034,0;6.0879,10.4601,0;1.3597,1.4149,0;4.0508,4.9875,0;5.533,14.3877,0;5.0434,15.2596,0;5.7242,15.0685,0;3.2822,15.5463,0;2.2823,15.5612,0;2.7897,16.0537,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;.7831,12.8347,0;.0044,12.2073,0;.08,12.9103,0;-2.6783,12.5613,0;-2.5261,11.573,0;-3.0964,11.9911,0;-1.0443,11.9247,0;-.8868,10.9372,0;-1.4593,11.3522,0;-4.7425,10.7244,0;-4.261,9.848,0;-4.94,10.0455,0;4.7297,6.7751,0;3.7934,7.1263,0;.7586,6.5638,0;1.6989,6.904,0;-2.8781,9.311,0;-1.9313,9.6329,0;-1.1044,8.4521,0;-3.6111,14.8618,0;.9521,-1.8113,0;8.6548,8.4636,0;3.6242,1.7637,0;-1.9551,-1.2359,0;6.6767,6.2567,0;7.7387,11.2859,0;2.9122,.4164,0;5.5974,3.9798,0;-5.5307,12.5833,0;.3963,7.7621,0;-2.4123,8.1491,0;
DuplicatesDB15532
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15532.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15532.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15532.sdf