CompChem-Database: details for selected entry

ChEBI185256 (99904)

FormulaC46H74O16
MW883.08
InChIKeyQISCHUABGXFSHX-FMJYLHAENA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms136
Number_Heavy_Atoms62
Number_Rings8
Number_Bonds143
Rotat_Bonds17
Unbranched_Chain2
Chiral_Centers21
ONatoms16
HB_Donor9
HB_Acceptor10
OpenEye_HB_Donors9
OpenEye_HB_Acceptors15
Lipinski_HB_Donors9
Lipinski_HB_Acceptors16
Lipinski_Violations3
XLogP30
XLogP3.24
logP1.9844
PSA254.52
MR221.866
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-726.50578
PM7_Total_Energy_ev-11374.54613
PM7_Electronic_Energy_ev-156197.8041
PM7_Dipole_Debye4.9249
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.073
PM7_LUMO_Energy_ev0.945
PM7_COSMO_Area_square_ang745.01
PM7_COSMO_Volue_cubic_ang1068.35
PM7_Electron_Affinity_ev-0.945
PM7_Ionization_Energy_ev9.073
PM7_Energy_Gap_ev10.018
PM7_Global_Hardness_ev5.009
PM7_Global_Softness_ev0.19964064683569574
PM7_Chemical_Potential_ev-4.064
PM7_Electronigativity_ev4.064
PM7_Back_Donation_Energy_ev-1.25225
PM7_Electrophilicity_ev1.6486420443202237
OPENEYE_Name(4~{a}~{S},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},10~{S},12~{a}~{R},14~{b}~{S})-10-[(2~{S},3~{R},4~{S},5~{S})-5-hydroxy-4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-[(2~{S},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2,2,6~{a},6~{b},9,9,12~{a}-heptamethyl-1,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydropicene-4~{a}-carboxylic acid
SMILESC1=C2C3CC(CCC3(CCC2(C4(CCC5C(C4C1)(CCC(C5(C)C)OC6C(C(C(CO6)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(CO8)O)O)O)C)C)C)C(=O)O)(C)C
Canonical_SMILESOC[C@H]1O[C@@H](O[C@H]2[C@@H](O)CO[C@H]([C@@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI1/C46H74O16/c1-41(2)14-16-46(40(55)56)17-15-44(6)22(23(46)18-41)8-9-28-43(5)12-11-29(42(3,4)27(43)10-13-45(28,44)7)60-39-36(62-37-33(53)30(50)24(48)20-57-37)35(25(49)21-58-39)61-38-34(54)32(52)31(51)26(19-47)59-38/h8,23-39,47-54H,9-21H2,1-7H3,(H,55,56)/f/h55H
InChI_3D1S/C46H74O16/c1-41(2)14-16-46(40(55)56)17-15-44(6)22(23(46)18-41)8-9-28-43(5)12-11-29(42(3,4)27(43)10-13-45(28,44)7)60-39-36(62-37-33(53)30(50)24(48)20-57-37)35(25(49)21-58-39)61-38-34(54)32(52)31(51)26(19-47)59-38/h8,23-39,47-54H,9-21H2,1-7H3,(H,55,56)/t23-,24+,25-,26+,27-,28+,29-,30-,31+,32-,33+,34+,35-,36+,37-,38-,39-,43-,44+,45+,46-/m0/s1
AuxInfo1/1/N:42,43,44,45,40,39,41,1,4,5,6,11,10,12,7,9,8,13,46,14,15,2,16,20,21,29,18,17,19,22,25,23,26,27,24,28,30,31,32,3,37,38,35,33,36,34,59,52,53,54,56,55,57,58,47,51,48,49,50,60,61,62/E:(1,2)(3,4)(55,56)/F:42,43,44,45,40,39,41,1,4,5,6,11,10,12,7,9,8,13,46,14,15,2,16,20,21,29,18,17,19,22,25,23,26,27,24,28,30,31,32,3,37,38,35,33,36,34,59,52,53,54,56,55,57,58,51,47,48,49,50,60,61,62/E:(1,2)(3,4)/rA:136cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;s7;;s5;s6;s9;;;;s2s13;s4;s5;s6;s14;s15;s20;;s21;s23;s22;s23;s24;s25;s26;s27;s28;s2s7;s3s8s9s16;s11s17s18;s10s17s33;s12s13;s18s19;s33;s35;s36;s37;s37;s38;s38;s29;d3;s14s30;s15s32;s29s31;s3;s20;s21;s22;s23;s25;s26;s27;s46;s19s32;s24s31;s28s30;s1;s4;s4;s5;s5;s6;s6;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;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s51;s52;s53;s54;s55;s56;s57;s58;s59;/rC:8.3262,1.3941,0;8.6674,.4434,0;10.6249,-2.3378,0;7.3311,1.5763,0;5.3701,-.752,0;4.3579,2.101,0;8.3609,-1.3032,0;9.3696,-1.4784,0;11.0333,-.8721,0;6.3685,-.9283,0;5.3425,1.9186,0;11.6868,-.0857,0;10.3263,1.0493,0;-.8675,1.5027,0;3.2999,4.3742,0;9.6706,.2671,0;6.6712,.7992,0;5.0296,.2087,0;3.7029,1.3333,0;-.8675,.4975,0;2.4309,4.8794,0;;-2.1413,4.0398,0;1.5648,4.3794,0;-2.1442,5.0398,0;.8675,.4975,0;-1.2767,3.5372,0;1.5589,3.3794,0;-1.2737,5.5424,0;.8675,1.5027,0;-.4062,4.0398,0;2.428,2.8742,0;8.0137,-.3337,0;10.0245,-.694,0;5.6784,.9766,0;7.019,-.1533,0;11.3305,.8751,0;4.0426,.3874,0;7.6745,.607,0;4.6944,1.1551,0;6.0341,.0199,0;13.0524,1.1875,0;11.3238,2.6251,0;3.057,.2181,0;4.0347,-1.3626,0;-.1541,6.8874,0;11.6099,-2.5103,0;0,2.0104,0;3.3029,3.369,0;-.4002,5.045,0;9.983,-3.1046,0;-1.4629,-1.1481,0;1.3074,6.2211,0;1.1236,-1.3417,0;-2.7414,2.3959,0;-3.867,4.7326,0;1.8525,.6702,0;-.6347,2.7706,0;.4857,7.656,0;3.0654,2.1037,0;.5793,4.2096,0;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;9.1998,-1.9487,0;9.8032,-1.7273,0;10.863,-1.3422,0;11.4671,-1.1208,0;6.1974,-1.3981,0;6.8014,-1.1783,0;5.8355,2.0019,0;5.3464,2.4186,0;12.0102,-.467,0;12.1184,.1668,0;10.4964,1.5195,0;9.893,1.2988,0;-1.3597,1.4149,0;-1.0404,1.9719,0;3.4714,4.8438,0;3.7924,4.2878,0;9.3501,-.1166,0;6.5021,1.2698,0;4.8604,.6792,0;3.2685,1.0857,0;-1.36,.5838,0;2.753,5.2617,0;-.321,-.3833,0;-2.6338,4.1261,0;1.3947,4.8496,0;-2.3157,5.5095,0;1.0376,.0273,0;-1.5988,3.1548,0;1.067,3.4686,0;-1.5958,5.9248,0;1.3597,1.4149,0;-.2361,3.5697,0;2.1047,2.4928,0;8.1449,.7766,0;7.2042,.4375,0;7.505,1.0774,0;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;13.1417,.6956,0;12.9631,1.6795,0;13.5444,1.2768,0;11.8238,2.627,0;10.8238,2.6231,0;11.3219,3.1251,0;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;-.5384,7.2073,0;.2302,6.5675,0;10.1545,-3.5742,0;-1.9551,-1.2359,0;1.4789,6.6908,0;.9521,-1.8113,0;-3.2339,2.3095,0;-4.1892,5.115,0;2.0239,1.1399,0;-.1422,2.8569,0;.3128,8.1251,0;
DuplicatesChEBI185256
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185256.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185256.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185256.sdf