CompChem-Database: details for selected entry

ChEBI8997 (4040)

FormulaC48H78O17
MW927.13
InChIKeyPYJMYPPFWASOJX-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms143
Number_Heavy_Atoms65
Number_Rings8
Number_Bonds150
Rotat_Bonds20
Unbranched_Chain2
Chiral_Centers23
ONatoms17
HB_Donor11
HB_Acceptor11
OpenEye_HB_Donors11
OpenEye_HB_Acceptors17
Lipinski_HB_Donors11
Lipinski_HB_Acceptors17
Lipinski_Violations3
XLogP30
XLogP2.11
logP0.5324
PSA277.91
MR232.72
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-756.20194
PM7_Total_Energy_ev-11968.81195
PM7_Electronic_Energy_ev-165500.83118
PM7_Dipole_Debye4.63074
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.383
PM7_LUMO_Energy_ev0.598
PM7_COSMO_Area_square_ang794.86
PM7_COSMO_Volue_cubic_ang1118.72
PM7_Electron_Affinity_ev-0.598
PM7_Ionization_Energy_ev8.383
PM7_Energy_Gap_ev8.981
PM7_Global_Hardness_ev4.4905
PM7_Global_Softness_ev0.2226923505177597
PM7_Chemical_Potential_ev-3.8925
PM7_Electronigativity_ev3.8925
PM7_Back_Donation_Energy_ev-1.122625
PM7_Electrophilicity_ev1.6870678376572765
OPENEYE_Name(2~{S},3~{R},4~{R},5~{R},6~{S})-2-[(2~{R},3~{S},4~{R},5~{R},6~{R})-6-[[(3~{S},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{R},8~{a}~{S},14~{a}~{R},14~{b}~{S})-8-hydroxy-8~{a}-(hydroxymethyl)-4,4,6~{a},6~{b},11,11,14~{b}-heptamethyl-1,2,3,4~{a},5,6,7,8,9,10,12,14~{a}-dodecahydropicen-3-yl]oxy]-4,5-dihydroxy-2-[[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol
SMILESC1=CC2C3(CCC(C(C3CCC2(C4(C1=C5CC(CCC5(C(C4)O)CO)(C)C)C)C)(C)C)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)C)O)O)O)O)O)C
Canonical_SMILESOC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]3([C@@H]4C=CC4=C5CC(C)(C)CC[C@@]5([C@@H](C[C@@]34C)O)CO)C)C)[C@@H]([C@H]([C@@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI1/C48H78O17/c1-22-31(52)33(54)37(58)41(61-22)65-39-26(20-60-40-36(57)34(55)32(53)25(19-49)62-40)63-42(38(59)35(39)56)64-30-12-13-45(6)27(44(30,4)5)11-14-46(7)28(45)10-9-23-24-17-43(2,3)15-16-48(24,21-50)29(51)18-47(23,46)8/h9-10,22,25-42,49-59H,11-21H2,1-8H3
InChI_3D1S/C48H78O17/c1-22-31(52)33(54)37(58)41(61-22)65-39-26(20-60-40-36(57)34(55)32(53)25(19-49)62-40)63-42(38(59)35(39)56)64-30-12-13-45(6)27(44(30,4)5)11-14-46(7)28(45)10-9-23-24-17-43(2,3)15-16-48(24,21-50)29(51)18-47(23,46)8/h9-10,22,25-42,49-59H,11-21H2,1-8H3/t22-,25+,26+,27-,28+,29+,30-,31-,32+,33+,34-,35+,36+,37+,38+,39+,40+,41-,42-,45-,46+,47+,48+/m0/s1
AuxInfo1/0/N:38,42,43,44,45,40,41,39,1,2,6,7,10,9,11,8,5,12,46,47,48,26,3,4,27,28,14,13,16,15,20,21,17,18,19,24,23,25,22,31,29,30,36,37,34,35,32,33,61,62,52,56,57,53,54,55,59,58,60,65,49,50,51,63,64/E:(2,3)(4,5)/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;;;;s6;s7;s8;;s2;s6;s7;s12;;;;s17;s18;s19;s17;s18;s19;s20;s21;s22;s23;s25;s24;s3s12;s4s8s16;s10s13s14;s9s13s32;s5s11;s14s15;s26;s32;s34;s35;s36;s36;s37;s37;s27;s28;s33;s26s29;s27s31;s28s30;s16;s17;s18;s19;s20;s21;s23;s24;s25;s46;s48;s15s30;s22s29;s31s47;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s38;s38;s38;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;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;/rC:6.4473,10.0581,0;5.572,9.5509,0;6.4478,11.0682,0;7.3328,11.5726,0;8.2139,11.0574,0;2.9406,11.0812,0;2.9501,8.054,0;8.2312,13.1047,0;3.8209,11.5839,0;3.8155,8.5578,0;9.1118,12.5849,0;5.57,12.6091,0;4.6886,10.0598,0;2.9441,10.062,0;2.0746,8.5557,0;6.4605,13.1142,0;;6.1852,.8438,0;.8342,4.2616,0;-.8675,.4975,0;6.8363,1.6029,0;1.8182,4.0831,0;.8675,.4975,0;5.2013,1.0224,0;.4914,5.201,0;-.8675,1.5027,0;6.4999,2.5502,0;2.4659,4.8519,0;.8675,1.5027,0;1.139,5.9698,0;4.8649,1.9697,0;5.5703,11.5792,0;7.3416,12.5968,0;3.8139,9.5579,0;4.6948,11.0738,0;9.1004,11.5602,0;2.0752,9.5608,0;-2.5903,1.1954,0;6.4372,12.0777,0;2.9478,9.0579,0;5.5593,10.5712,0;10.8268,11.847,0;9.6845,9.9106,0;.3516,9.2579,0;1.4775,11.2055,0;6.5206,4.3001,0;3.5854,3.5068,0;7.3523,14.3467,0;0,2.0104,0;5.5126,2.7384,0;2.1296,5.7991,0;5.3458,14.4633,0;1.1236,-1.3417,0;5.5753,-.7964,0;-.1507,4.089,0;-1.4629,-1.1481,0;7.9479,.2513,0;2.5912,.7997,0;4.2153,.8556,0;-.6321,6.5428,0;6.5325,5.3,0;7.3584,15.3467,0;1.4792,6.9101,0;1.2132,2.441,0;4.2252,2.7383,0;6.8805,9.8084,0;5.5726,9.0509,0;8.5326,10.6722,0;7.8901,10.6764,0;2.4482,10.9941,0;2.7705,11.5514,0;3.2728,7.6721,0;2.63,7.6699,0;7.9123,13.4898,0;8.5557,13.4852,0;3.5014,11.9685,0;4.1441,11.9654,0;4.3077,8.6458,0;3.9879,8.0885,0;9.2876,13.053,0;9.6032,12.4928,0;5.0774,12.5234,0;5.4014,13.0798,0;4.2567,10.3117,0;3.3769,10.3124,0;1.5821,8.6422,0;6.7848,13.4948,0;-.321,-.3833,0;6.616,.59,0;.8328,3.7616,0;-1.36,.5838,0;7.2715,1.8491,0;2.2505,3.8319,0;1.0376,.0273,0;5.1983,.5224,0;.0583,4.9511,0;-1.0404,1.9719,0;6.9932,2.6321,0;2.9004,5.0993,0;1.3597,1.4149,0;.706,6.2198,0;4.4304,1.7222,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;6.1879,12.5111,0;6.6864,11.6442,0;6.8706,12.3269,0;3.1978,8.6249,0;2.6979,9.4909,0;2.5148,8.8079,0;5.8106,11.0034,0;5.308,10.1389,0;5.9915,10.3198,0;10.7449,12.3402,0;10.9087,11.3537,0;11.32,11.9289,0;10.1558,10.0774,0;9.2131,9.7437,0;9.8513,9.4392,0;.4382,8.7654,0;.2651,9.7503,0;-.1408,9.1713,0;1.0075,11.0347,0;1.9474,11.3763,0;1.3067,11.6754,0;7.0206,4.2941,0;6.0207,4.306,0;3.2011,3.187,0;3.9697,3.8267,0;6.8523,14.3498,0;7.8523,14.3437,0;5.5203,14.9318,0;.9521,-1.8113,0;5.894,-1.1817,0;-.3222,3.6193,0;-1.9551,-1.2359,0;8.4411,.3333,0;2.9122,.4164,0;4.041,.3869,0;-1.1246,6.4564,0;6.9684,5.5448,0;6.9269,15.5994,0;
DuplicatesChEBI8997
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8997.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8997.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8997.sdf