CompChem-Database: details for selected entry

ChEBI191896_s0 (105616)

FormulaC50H76O21
MW1013.14
InChIKeyUSBWWSIEUOUQTH-LTMZGBTANA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms147
Number_Heavy_Atoms71
Number_Rings8
Number_Bonds154
Rotat_Bonds21
Unbranched_Chain1
Chiral_Centers25
ONatoms21
HB_Donor10
HB_Acceptor14
OpenEye_HB_Donors10
OpenEye_HB_Acceptors17
Lipinski_HB_Donors10
Lipinski_HB_Acceptors21
Lipinski_Violations3
XLogP30
XLogP3.17
logP1.46
PSA335.19
MR244.761
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-944.67317
PM7_Total_Energy_ev-13369.97056
PM7_Electronic_Energy_ev-206196.17279
PM7_Dipole_Debye6.27298
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.98
PM7_LUMO_Energy_ev0.347
PM7_COSMO_Area_square_ang767.56
PM7_COSMO_Volue_cubic_ang1204.12
PM7_Electron_Affinity_ev-0.347
PM7_Ionization_Energy_ev8.98
PM7_Energy_Gap_ev9.327
PM7_Global_Hardness_ev4.6635
PM7_Global_Softness_ev0.21443122118580465
PM7_Chemical_Potential_ev-4.3165
PM7_Electronigativity_ev4.3165
PM7_Back_Donation_Energy_ev-1.165875
PM7_Electrophilicity_ev1.9976597244558807
OPENEYE_Name(2~{R},3~{R},4~{S},5~{S},6~{S})-6-[[(3~{R},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{a}~{S},9~{S},11~{S},12~{a}~{R},14~{a}~{S},14~{b}~{R})-9-acetoxy-11-carboxy-4,4,6~{a},6~{b},8~{a},11,14~{b}-heptamethyl-1,2,3,4~{a},5,6,7,8,9,10,12,12~{a},14,14~{a}-tetradecahydropicen-3-yl]oxy]-5-[(2~{S},3~{S},4~{S},5~{R},6~{R})-6-carboxy-3,5-dihydroxy-4-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-tetrahydropyran-2-carboxylic acid
SMILESC1=C2C3CC(CC(C3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)C(=O)O)O)OC8C(C(C(C(O8)C)O)O)O)O)C)C)C)C)OC(=O)C)(C(=O)O)C
Canonical_SMILESCC(=O)O[C@H]1C[C@](C)(C[C@H]2[C@]1(C)CC[C@@]1(C2=CC[C@@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CC[C@H](C1(C)C)O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O)O)O)O)O)C)C(=O)O
InChI1/C50H76O21/c1-20-28(52)29(53)32(56)41(65-20)68-35-33(57)37(40(61)62)69-42(34(35)58)71-38-31(55)30(54)36(39(59)60)70-43(38)67-26-13-14-48(7)24(45(26,3)4)12-15-50(9)25(48)11-10-22-23-18-46(5,44(63)64)19-27(66-21(2)51)47(23,6)16-17-49(22,50)8/h10,20,23-38,41-43,52-58H,11-19H2,1-9H3,(H,59,60)(H,61,62)(H,63,64)/f/h59,61,63H
InChI_3D1S/C50H76O21/c1-20-28(52)29(53)32(56)41(65-20)68-35-33(57)37(40(61)62)69-42(34(35)58)71-38-31(55)30(54)36(39(59)60)70-43(38)67-26-13-14-48(7)24(45(26,3)4)12-15-50(9)25(48)11-10-22-23-18-46(5,44(63)64)19-27(66-21(2)51)47(23,6)16-17-49(22,50)8/h10,20,23-38,41-43,52-58H,11-19H2,1-9H3,(H,59,60)(H,61,62)(H,63,64)/t20-,23+,24-,25-,26+,27-,28-,29-,30+,31-,32-,33+,34-,35-,36+,37+,38-,41+,42+,43-,46-,47-,48-,49+,50+/m0/s1
AuxInfo1/1/N:43,42,49,50,45,46,47,44,48,1,7,8,9,12,11,13,10,14,15,32,6,2,16,20,19,21,22,28,26,24,25,29,23,30,27,18,17,31,4,3,34,33,35,5,41,37,38,39,36,40,54,65,64,62,63,66,61,67,52,59,51,58,53,60,57,68,69,70,55,56,71/E:(3,4)(59,60)(61,62)(63,64)/F:43,42,49,50,45,46,47,44,48,1,7,8,9,12,11,13,10,14,15,32,6,2,16,20,19,21,22,28,26,24,25,29,23,30,27,18,17,31,4,3,34,33,35,5,41,37,38,39,36,40,54,65,64,62,63,66,61,67,59,52,58,51,60,53,57,68,69,70,55,56,71/E:(3,4)/rA:147cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;;;;s8;s9;s10;;;s2s14;s3;s4;s7;s8;s9;s15;s17;s18;s24;;s23;s26;s26;s27;s25;s28;s30;s29;s31;s2s10;s5s14s15;s13s16s22;s12s19s20;s11s19s36;s20s21;s6;s32;s36;s37;s38;s39;s40;s41;s41;d3;d4;d5;d6;s17s33;s18s35;s32s34;s3;s4;s5;s23;s24;s25;s26;s28;s29;s30;s6s22;s21s35;s27s34;s31s33;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s47;s48;s48;s48;s49;s49;s49;s50;s50;s50;s58;s59;s60;s61;s62;s63;s64;s65;s66;s67;/rC:8.3262,1.3941,0;8.6674,.4434,0;-1.2132,2.441,0;3.9001,6.018,0;11.3238,2.6251,0;11.3365,-2.5774,0;7.3311,1.5763,0;5.3701,-.752,0;4.3579,2.101,0;8.3609,-1.3032,0;6.3685,-.9283,0;5.3425,1.9186,0;9.3696,-1.4784,0;10.3263,1.0493,0;11.6868,-.0857,0;9.6706,.2671,0;-.8675,1.5027,0;3.2999,4.3742,0;6.6712,.7992,0;5.0296,.2087,0;3.7029,1.3333,0;11.0333,-.8721,0;-.8675,.4975,0;2.4309,4.8794,0;1.5648,4.3794,0;2.1562,-3.0334,0;;1.2931,-3.5385,0;2.1561,-2.0333,0;.8675,.4975,0;1.5589,3.3794,0;.4211,-3.0385,0;.8675,1.5027,0;1.2841,-1.5333,0;2.428,2.8742,0;8.0137,-.3337,0;11.3305,.8751,0;10.0245,-.694,0;5.6784,.9766,0;7.019,-.1533,0;4.0426,.3874,0;10.9959,-3.5176,0;-1.3044,-2.7465,0;7.6745,.607,0;13.0524,1.1875,0;10.6659,.0731,0;4.6944,1.1551,0;6.0341,.0199,0;3.057,.2181,0;4.0347,-1.3626,0;-.5734,3.2096,0;4.8851,6.1907,0;10.4558,3.1217,0;12.3211,-2.4023,0;0,2.0104,0;3.3029,3.369,0;.4121,-2.0333,0;-2.1987,2.6108,0;3.2581,6.7847,0;12.1879,3.1284,0;-1.4629,-1.1481,0;1.3074,6.2211,0;.5793,4.2096,0;3.1406,-2.8578,0;2.4245,-4.8735,0;2.4962,-1.093,0;1.8525,.6702,0;10.6926,-1.8123,0;3.0654,2.1037,0;.642,-.7667,0;1.2132,2.441,0;8.6497,1.7753,0;7.505,2.045,0;6.8996,1.8289,0;4.8772,-.8361,0;5.3687,-1.252,0;4.5329,2.5693,0;3.927,2.3545,0;7.8683,-1.3888,0;8.3609,-1.8032,0;6.1974,-1.3981,0;6.8014,-1.1783,0;5.8355,2.0019,0;5.3464,2.4186,0;9.1998,-1.9487,0;9.8032,-1.7273,0;10.4964,1.5195,0;9.893,1.2988,0;12.0102,-.467,0;12.1184,.1668,0;9.3501,-.1166,0;-1.3597,1.4149,0;3.7924,4.2878,0;6.5021,1.2698,0;4.8604,.6792,0;3.2685,1.0857,0;11.4671,-1.1208,0;-1.36,.5838,0;2.753,5.2617,0;1.3947,4.8496,0;2.329,-3.5025,0;-.321,-.3833,0;.9732,-3.9228,0;2.6486,-2.1197,0;1.0376,.0273,0;1.067,3.4686,0;.2524,-3.5091,0;1.3597,1.4149,0;1.6051,-1.15,0;2.1047,2.4928,0;11.466,-3.6879,0;10.8256,-3.9877,0;10.5258,-3.3473,0;-1.3878,-3.2395,0;-1.221,-2.2535,0;-1.7974,-2.663,0;8.1449,.7766,0;7.2042,.4375,0;7.505,1.0774,0;13.1417,.6956,0;12.9631,1.6795,0;13.5444,1.2768,0;11.0495,-.2476,0;10.2823,.3939,0;10.9866,.4567,0;4.6052,.6632,0;4.7837,1.6471,0;4.2024,1.2444,0;5.9475,-.4725,0;6.1207,.5124,0;5.5417,.1065,0;2.9724,.7108,0;3.1417,-.2747,0;2.5643,.1334,0;3.5347,-1.3604,0;4.5347,-1.3649,0;4.0325,-1.8626,0;-2.3716,3.08,0;3.4296,7.2544,0;12.1859,3.6284,0;-1.9551,-1.2359,0;1.4789,6.6908,0;.2594,4.5939,0;3.4628,-3.2401,0;2.2558,-5.3442,0;2.1741,-.7106,0;2.0239,1.1399,0;
DuplicatesChEBI191896_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191896_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191896_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191896_s0.sdf