CompChem-Database: details for selected entry

ChEBI8046 (3598)

FormulaC65H104O31
MW1381.52
InChIKeyCVMFAOXHGIFMQV-VHEZAXKXNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms200
Number_Heavy_Atoms96
Number_Rings11
Number_Bonds210
Rotat_Bonds35
Unbranched_Chain2
Chiral_Centers38
ONatoms31
HB_Donor18
HB_Acceptor19
OpenEye_HB_Donors18
OpenEye_HB_Acceptors30
Lipinski_HB_Donors18
Lipinski_HB_Acceptors31
Lipinski_Violations3
XLogP30
XLogP-1.01
logP-4.3785
PSA491.97
MR323.349
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1355.74097
PM7_Total_Energy_ev-18541.45447
PM7_Electronic_Energy_ev-314119.3218
PM7_Dipole_Debye11.84823
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.276
PM7_LUMO_Energy_ev0.098
PM7_COSMO_Area_square_ang1072.95
PM7_COSMO_Volue_cubic_ang1590.75
PM7_Electron_Affinity_ev-0.098
PM7_Ionization_Energy_ev9.276
PM7_Energy_Gap_ev9.374
PM7_Global_Hardness_ev4.687
PM7_Global_Softness_ev0.2133560913164071
PM7_Chemical_Potential_ev-4.589
PM7_Electronigativity_ev4.589
PM7_Back_Donation_Energy_ev-1.17175
PM7_Electrophilicity_ev2.2465245359505013
OPENEYE_Name(2~{S},3~{S},4~{S},5~{R},6~{R})-6-[[(3~{S},4~{S},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{a}~{R},12~{a}~{R},14~{a}~{R},14~{b}~{R})-4-(hydroxymethyl)-4,6~{a},6~{b},8~{a},11,11,14~{b}-heptamethyl-1,2,3,4~{a},5,6,9,10,12,12~{a},14,14~{a}-dodecahydropicen-3-yl]oxy]-4-[(2~{S},3~{R},4~{S},5~{S})-3-[(2~{S},3~{R},4~{R},5~{R},6~{R})-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4,5-dihydroxy-3-[(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6-[[(2~{R},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-3,5-dihydroxy-tetrahydropyran-2-carboxylic acid
SMILESC1=CC2(CCC(CC2C3=CCC4C5(CCC(C(C5CCC4(C31C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)CO)OC9C(C(C(C(O9)COC1C(C(C(C(O1)C)O)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)O)C)(C)C)C
Canonical_SMILESOC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O)O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@H]2O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C=C[C@@]2([C@H]3CC(C)(C)CC2)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O)O)O
InChI1/C65H104O31/c1-25-35(70)39(74)43(78)54(87-25)86-23-31-38(73)41(76)52(96-55-44(79)40(75)37(72)29(20-66)88-55)59(90-31)92-48-30(21-67)89-56(45(80)42(48)77)95-51-36(71)28(69)22-85-58(51)93-49-46(81)50(53(83)84)94-57(47(49)82)91-34-12-13-62(5)32(63(34,6)24-68)11-14-65(8)33(62)10-9-26-27-19-60(2,3)15-16-61(27,4)17-18-64(26,65)7/h9,17-18,25,27-52,54-59,66-82H,10-16,19-24H2,1-8H3,(H,83,84)/f/h83H
InChI_3D1S/C65H104O31/c1-25-35(70)39(74)43(78)54(87-25)86-23-31-38(73)41(76)52(96-55-44(79)40(75)37(72)29(20-66)88-55)59(90-31)92-48-30(21-67)89-56(45(80)42(48)77)95-51-36(71)28(69)22-85-58(51)93-49-46(81)50(53(83)84)94-57(47(49)82)91-34-12-13-62(5)32(63(34,6)24-68)11-14-65(8)33(62)10-9-26-27-19-60(2,3)15-16-61(27,4)17-18-64(26,65)7/h9,17-18,25,27-52,54-59,66-82H,10-16,19-24H2,1-8H3,(H,83,84)/t25-,27-,28-,29+,30+,31+,32+,33+,34-,35-,36-,37-,38+,39+,40-,41-,42+,43+,44+,45+,46-,47+,48-,49-,50-,51+,52+,54+,55-,56-,57+,58-,59-,61+,62-,63+,64+,65+/m0/s1
AuxInfo1/1/N:54,59,60,56,57,61,55,58,3,6,7,8,11,10,12,9,2,1,13,62,64,14,63,65,38,4,15,20,39,41,40,18,17,19,28,22,29,30,23,24,25,26,33,32,34,21,35,31,27,16,36,37,5,45,43,44,42,46,47,52,49,50,53,48,51,88,89,90,74,81,76,82,83,77,78,79,80,85,84,86,75,87,66,73,67,96,69,70,72,71,91,93,92,68,94,95/E:(2,3)(83,84)/F:54,59,60,56,57,61,55,58,3,6,7,8,11,10,12,9,2,1,13,62,64,14,63,65,38,4,15,20,39,41,40,18,17,19,28,22,29,30,23,24,25,26,33,32,34,21,35,31,27,16,36,37,5,45,43,44,42,46,47,52,49,50,53,48,51,88,89,90,74,81,76,82,83,77,78,79,80,85,84,86,75,87,73,66,67,96,69,70,72,71,91,93,92,68,94,95/E:(2,3)/rA:200cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s3;;;;s7;s8;s9;;;s4s13;s5;s6;s7;s8;s14;s16;s20;;;;;s21;s23;s24;s25;s26;s24;s23;s26;s27;s22;s25;s28;s29;s30;s31;s35;s32;s34;s33;s36;s37;s1s4;s2s9s15;s11s17s18;s10s17s48;s12s13;s18s19;s38;s48;s49;s50;s51;s52;s52;s53;s39;s40;s41;s53;d5;s14s46;s16s42;s38s45;s39s43;s40s47;s41s44;s5;s20;s21;s22;s23;s24;s25;s26;s28;s29;s30;s32;s33;s34;s35;s62;s64;s65;s19s42;s27s46;s31s47;s36s44;s37s43;s45s63;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s54;s54;s54;s55;s55;s55;s56;s56;s56;s57;s57;s57;s58;s58;s58;s59;s59;s59;s60;s60;s60;s61;s61;s61;s62;s62;s63;s63;s64;s64;s65;s65;s73;s74;s75;s76;s77;s78;s79;s80;s81;s82;s83;s84;s85;s86;s87;s88;s89;s90;/rC:-2.7967,11.0935,0;-2.786,12.1173,0;-.1504,10.5701,0;-1.0234,11.0781,0;3.594,5.3787,0;-.1517,9.5584,0;-2.7971,8.0524,0;-.1751,6.5394,0;-1.888,13.6434,0;-2.7893,9.0661,0;-.1758,7.5408,0;-.996,14.1434,0;-.1266,12.5996,0;-.8675,1.5027,0;-1.0148,12.0967,0;1.8685,5.0867,0;-1.0356,9.0504,0;-1.9141,7.5432,0;-1.0488,6.0346,0;-.8675,.4975,0;2.2077,4.1404,0;;10.6573,7.5367,0;8.5115,-3.8698,0;10.3917,1.1929,0;6.05,1.1072,0;1.5589,3.3794,0;9.6738,7.7181,0;9.4955,-4.0482,0;10.0515,2.1333,0;6.0559,.1071,0;8.1686,-2.9304,0;10.9974,6.5963,0;5.1839,1.6071,0;.5744,3.555,0;.8675,.4975,0;9.7518,.4244,0;9.0239,6.9512,0;10.1431,-3.2795,0;9.0614,2.3069,0;5.1869,-.398,0;.2353,4.5013,0;8.8163,-2.1616,0;4.3149,1.1019,0;10.3475,5.8294,0;.8675,1.5027,0;8.7617,.5979,0;-1.9062,10.5762,0;-1.8958,12.619,0;-1.0412,8.0419,0;-1.9092,9.5653,0;-.1158,13.6187,0;-1.9174,6.5402,0;7.5007,6.0897,0;-1.0426,10.072,0;-1.025,13.1106,0;-1.0441,7.0419,0;-1.9175,8.5653,0;.5038,15.2554,0;1.6039,13.2947,0;-2.5216,4.8978,0;11.6639,-2.4135,0;9.6616,3.9507,0;4.0713,-1.7463,0;-3.6398,6.8499,0;3.9425,6.316,0;0,2.0104,0;.8806,5.2719,0;9.3574,6.003,0;9.8068,-2.3323,0;8.4115,1.5401,0;4.312,.0968,0;4.2315,4.6083,0;-1.4629,-1.1481,0;2.8452,3.37,0;1.1236,-1.3417,0;12.3819,7.8337,0;6.7878,-4.1719,0;11.5192,-.1455,0;6.3902,2.0475,0;10.2836,9.3584,0;8.8905,-5.6903,0;11.7752,2.4355,0;7.5266,-2.1636,0;12.1169,5.2512,0;4.5396,2.3719,0;-.411,3.3852,0;12.5328,-1.9187,0;3.4338,-2.5168,0;-4.624,7.0269,0;-.4068,5.2679,0;1.2132,2.441,0;7.7778,.4195,0;2.5912,.7997,0;9.1565,-1.2213,0;10.0045,4.8901,0;-3.2313,10.8464,0;-3.2164,12.3718,0;.2832,10.8191,0;.3408,9.6445,0;.0185,9.0883,0;-2.9692,7.5829,0;-3.2891,8.1416,0;.3173,6.6265,0;-.0039,6.0696,0;-2.3812,13.5611,0;-2.0538,14.1151,0;-3.2824,8.9831,0;-2.9567,9.5373,0;-.0045,8.0105,0;.3166,7.454,0;-1.3124,14.5306,0;-.6695,14.5221,0;.3666,12.6815,0;.0401,12.1282,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.4503,11.851,0;1.8729,5.5866,0;-.6035,8.7988,0;-1.4821,7.2915,0;-1.3711,5.6523,0;-1.36,.5838,0;2.6422,4.3879,0;-.321,-.3833,0;10.6602,8.0367,0;8.51,-4.3698,0;10.8247,1.4429,0;6.5428,1.0223,0;1.9905,3.1268,0;9.2423,7.9706,0;9.9278,-4.2995,0;10.0515,2.6333,0;6.2288,-.362,0;7.7356,-3.1803,0;11.4312,6.845,0;5.5049,1.9905,0;.573,3.055,0;1.0376,.0273,0;10.1856,.1756,0;8.7052,7.3365,0;10.463,-3.6638,0;8.6291,2.5582,0;5.5101,-.7795,0;-.1985,4.2525,0;8.3833,-1.9116,0;4.1434,1.5716,0;10.7797,5.5782,0;1.3597,1.4149,0;8.7632,.0979,0;7.2545,6.5249,0;7.7468,5.6545,0;7.0654,5.8435,0;-.7905,10.5038,0;-.6108,9.82,0;-1.2947,9.6402,0;-1.2709,13.546,0;-.7792,12.6752,0;-.5897,13.3565,0;-.5442,7.0405,0;-1.5441,7.0434,0;-1.0456,6.5419,0;-1.4175,8.5612,0;-2.4175,8.5695,0;-1.9217,8.0653,0;.0361,15.4324,0;.9714,15.0783,0;.6808,15.723,0;1.6965,13.786,0;1.5113,12.8033,0;2.0952,13.2021,0;-2.0524,4.7252,0;-2.9909,5.0704,0;-2.6943,4.4286,0;11.9113,-2.848,0;11.4164,-1.979,0;10.1312,3.7793,0;9.1919,4.1222,0;4.4565,-2.0651,0;3.686,-1.4276,0;-3.7283,6.3578,0;-3.5513,7.342,0;4.7245,4.6917,0;-1.9551,-1.2359,0;3.3382,3.4534,0;.9521,-1.8113,0;12.5547,8.3029,0;6.6163,-4.6415,0;12.0114,-.0577,0;6.8824,2.1353,0;9.9649,9.7436,0;9.2104,-6.0746,0;11.9466,2.9052,0;7.0341,-2.25,0;12.6097,5.3361,0;4.7097,2.8421,0;-.5839,2.9161,0;12.9644,-2.1712,0;2.9408,-2.4334,0;-4.9467,6.6449,0;
DuplicatesChEBI8046
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8046.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8046.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8046.sdf