CompChem-Database: details for selected entry

ChEBI192189_s0 (105838)

FormulaC77H124O41
MW1705.8
InChIKeyPZPHULADDDWLGC-LFUVMICRNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms242
Number_Heavy_Atoms118
Number_Rings13
Number_Bonds254
Rotat_Bonds47
Unbranched_Chain2
Chiral_Centers49
ONatoms41
HB_Donor24
HB_Acceptor25
OpenEye_HB_Donors24
OpenEye_HB_Acceptors40
Lipinski_HB_Donors24
Lipinski_HB_Acceptors41
Lipinski_Violations3
XLogP30
XLogP-4.4
logP-8.8742
PSA650.27
MR388.116
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1733.78358
PM7_Total_Energy_ev-23236.65539
PM7_Electronic_Energy_ev-397256.82108
PM7_Dipole_Debye16.93534
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.343
PM7_LUMO_Energy_ev0.224
PM7_COSMO_Area_square_ang1392.14
PM7_COSMO_Volue_cubic_ang1953.67
PM7_Electron_Affinity_ev-0.224
PM7_Ionization_Energy_ev9.343
PM7_Energy_Gap_ev9.567
PM7_Global_Hardness_ev4.7835
PM7_Global_Softness_ev0.20905194940942826
PM7_Chemical_Potential_ev-4.5595
PM7_Electronigativity_ev4.5595
PM7_Back_Donation_Energy_ev-1.195875
PM7_Electrophilicity_ev2.172994695306784
OPENEYE_Name(2~{R},3~{R},4~{S},5~{S},6~{S})-6-[[(3~{R},4~{S},4~{a}~{R},6~{a}~{R},6~{a}~{R},6~{b}~{R},8~{a}~{R},12~{a}~{R},14~{a}~{S},14~{b}~{S})-4-(hydroxymethyl)-4,6~{a},6~{b},8~{a},11,11,14~{b}-heptamethyl-1,2,3,4~{a},5,6,6~{a},9,10,12,12~{a},14~{a}-dodecahydropicen-3-yl]oxy]-4-[(2~{R},3~{S},4~{S},5~{S})-3-[(2~{R},3~{S},4~{R},5~{R},6~{S})-5-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3-[(2~{R},3~{S},4~{R},5~{R},6~{S})-5-[(2~{R},3~{S},4~{R},5~{R},6~{S})-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-[[(2~{S},3~{S},4~{S},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=CC2C3(CCC(C(C3CCC2(C4(C1C5CC(CCC5(C=C4)C)(C)C)C)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)OC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)CO)O)O)O)O)O)O)O)O)O)O)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]3C=C[C@H]3[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[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O)O)O)O)O
InChI1/C77H124O41/c1-27-39(84)43(88)49(94)64(105-27)104-25-35-42(87)45(90)62(118-68-52(97)47(92)57(33(22-80)108-68)113-66-51(96)46(91)56(32(21-79)107-66)112-65-50(95)44(89)41(86)31(20-78)106-65)71(110-35)114-58-34(23-81)109-67(53(98)48(58)93)117-61-40(85)30(83)24-103-70(61)115-59-54(99)60(63(101)102)116-69(55(59)100)111-38-12-13-74(5)36(75(38,6)26-82)11-14-77(8)37(74)10-9-28-29-19-72(2,3)15-16-73(29,4)17-18-76(28,77)7/h9-10,17-18,27-62,64-71,78-100H,11-16,19-26H2,1-8H3,(H,101,102)/f/h101H
InChI_3D1S/C77H124O41/c1-27-39(84)43(88)49(94)64(105-27)104-25-35-42(87)45(90)62(118-68-52(97)47(92)57(33(22-80)108-68)113-66-51(96)46(91)56(32(21-79)107-66)112-65-50(95)44(89)41(86)31(20-78)106-65)71(110-35)114-58-34(23-81)109-67(53(98)48(58)93)117-61-40(85)30(83)24-103-70(61)115-59-54(99)60(63(101)102)116-69(55(59)100)111-38-12-13-74(5)36(75(38,6)26-82)11-14-77(8)37(74)10-9-28-29-19-72(2,3)15-16-73(29,4)17-18-76(28,77)7/h9-10,17-18,27-62,64-71,78-100H,11-16,19-26H2,1-8H3,(H,101,102)/t27-,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-,53-,54+,55-,56-,57-,58-,59-,60+,61-,62-,64-,65+,66+,67+,68+,69-,70+,71+,73+,74-,75+,76+,77+/m0/s1
AuxInfo1/1/N:64,69,70,65,67,71,66,68,1,2,6,7,10,9,11,8,3,4,12,72,74,75,76,13,73,77,44,14,18,20,45,47,48,49,46,17,15,19,30,22,31,32,23,24,25,26,27,28,37,36,38,39,40,21,41,33,34,35,29,16,42,43,5,55,51,52,54,53,50,56,57,62,58,60,63,59,61,106,107,108,109,110,88,97,90,98,99,91,92,93,94,95,96,101,100,102,103,104,89,105,78,87,79,118,81,82,84,85,86,83,111,113,114,115,112,80,116,117/E:(2,3)(101,102)/F:64,69,70,65,67,71,66,68,1,2,6,7,10,9,11,8,3,4,12,72,74,75,76,13,73,77,44,14,18,20,45,47,48,49,46,17,15,19,30,22,31,32,23,24,25,26,27,28,37,36,38,39,40,21,41,33,34,35,29,16,42,43,5,55,51,52,54,53,50,56,57,62,58,60,63,59,61,106,107,108,109,110,88,97,90,98,99,91,92,93,94,95,96,101,100,102,103,104,89,105,87,78,79,118,81,82,84,85,86,83,111,113,114,115,112,80,116,117/E:(2,3)/rA:242cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;;s6;s7;s8;;;s1;s2;s5;s6;s12s14;s7;s13;s16;s20;;;;;;;s21;s23;s24;s25;s26;s27;s28;s24;s23;s26;s27;s28;s29;s22;s25;s30;s31;s32;s33;s34;s35;s41;s36;s38;s39;s40;s37;s42;s43;s3s8s18;s4s14;s10s15s17;s9s15s59;s11s12;s17s19;s44;s58;s59;s60;s61;s62;s62;s63;s45;s46;s47;s48;s49;s63;d5;s13s56;s16s50;s44s55;s45s51;s46s57;s47s52;s48s53;s49s54;s5;s20;s21;s22;s23;s24;s25;s26;s27;s28;s30;s31;s32;s36;s37;s38;s39;s40;s41;s72;s74;s75;s76;s77;s19s50;s29s56;s33s51;s34s52;s35s57;s42s54;s43s53;s55s73;s1;s2;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;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;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;s64;s64;s64;s65;s65;s65;s66;s66;s66;s67;s67;s67;s68;s68;s68;s69;s69;s69;s70;s70;s70;s71;s71;s71;s72;s72;s73;s73;s74;s74;s75;s75;s76;s76;s77;s77;s87;s88;s89;s90;s91;s92;s93;s94;s95;s96;s97;s98;s99;s100;s101;s102;s103;s104;s105;s106;s107;s108;s109;s110;/rC:-.1504,10.5701,0;-.1517,9.5584,0;-2.786,12.1173,0;-2.7967,11.0935,0;3.594,5.3787,0;-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;-1.0234,11.0781,0;-1.0356,9.0504,0;1.8685,5.0867,0;-1.9141,7.5432,0;-1.0148,12.0967,0;-1.0488,6.0346,0;-.8675,.4975,0;2.2077,4.1404,0;;10.6573,7.5367,0;7.9222,-12.7985,0;10.3917,1.1929,0;8.23,-8.335,0;8.5115,-3.8698,0;6.05,1.1072,0;1.5589,3.3794,0;9.6738,7.7181,0;8.904,-12.9885,0;10.0515,2.1333,0;9.2129,-8.5193,0;9.4955,-4.0482,0;6.0559,.1071,0;7.5904,-11.8552,0;10.9974,6.5963,0;7.8926,-7.3936,0;8.1686,-2.9304,0;5.1839,1.6071,0;.5744,3.555,0;.8675,.4975,0;9.7518,.4244,0;9.0239,6.9512,0;9.5607,-12.2275,0;9.0614,2.3069,0;9.865,-7.7543,0;10.1431,-3.2795,0;5.1869,-.398,0;.2353,4.5013,0;8.247,-11.0941,0;8.5448,-6.6287,0;8.8163,-2.1616,0;4.3149,1.1019,0;10.3475,5.8294,0;.8675,1.5027,0;8.7617,.5979,0;-1.8958,12.619,0;-1.9062,10.5762,0;-1.0412,8.0419,0;-1.9092,9.5653,0;-.1158,13.6187,0;-1.9174,6.5402,0;7.5007,6.0897,0;-3.4034,13.5076,0;-1.9015,11.5762,0;-1.0441,7.0419,0;-1.0402,10.0601,0;.5038,15.2554,0;1.6039,13.2947,0;-2.5216,4.8978,0;11.0914,-11.3794,0;9.6616,3.9507,0;11.3908,-6.8973,0;11.6639,-2.4135,0;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;9.2355,-11.2764,0;8.4115,1.5401,0;9.5343,-6.8052,0;9.8068,-2.3323,0;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;6.1951,-13.0804,0;11.5192,-.1455,0;6.5045,-8.627,0;6.7878,-4.1719,0;6.3902,2.0475,0;10.2836,9.3584,0;8.2798,-14.6234,0;11.7752,2.4355,0;6.4827,-10.5003,0;12.1169,5.2512,0;6.777,-6.0453,0;7.5266,-2.1636,0;4.5396,2.3719,0;-.411,3.3852,0;11.9662,-10.8948,0;12.2627,-6.4075,0;12.5328,-1.9187,0;3.4338,-2.5168,0;-4.624,7.0269,0;-.4068,5.2679,0;1.2132,2.441,0;8.5982,-10.1578,0;8.8905,-5.6903,0;7.7778,.4195,0;2.5912,.7997,0;9.1565,-1.2213,0;10.0045,4.8901,0;.2832,10.8191,0;.2809,9.3077,0;-3.2164,12.3718,0;-3.2313,10.8464,0;-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;-.5889,11.3255,0;-1.4704,8.8036,0;1.8729,5.5866,0;-1.9131,8.0432,0;-1.0098,12.5967,0;-1.3711,5.6523,0;-1.36,.5838,0;2.6422,4.3879,0;-.321,-.3833,0;10.6602,8.0367,0;7.9149,-13.2985,0;10.8247,1.4429,0;8.2255,-8.835,0;8.51,-4.3698,0;6.5428,1.0223,0;1.9905,3.1268,0;9.2423,7.9706,0;9.3333,-13.2449,0;10.0515,2.6333,0;9.6437,-8.7731,0;9.9278,-4.2995,0;6.2288,-.362,0;7.1544,-12.1,0;11.4312,6.845,0;7.4581,-7.641,0;7.7356,-3.1803,0;5.5049,1.9905,0;.573,3.055,0;1.0376,.0273,0;10.1856,.1756,0;8.7052,7.3365,0;9.876,-12.6155,0;8.6291,2.5582,0;10.1827,-8.1405,0;10.463,-3.6638,0;5.5101,-.7795,0;-.1985,4.2525,0;7.817,-10.839,0;8.1132,-6.3761,0;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;-3.6573,13.0769,0;-3.1495,13.9383,0;-3.8342,13.7615,0;-2.4015,11.5785,0;-1.4015,11.5738,0;-1.8992,12.0762,0;-.5442,7.0405,0;-1.5441,7.0434,0;-1.0456,6.5419,0;-1.2876,10.4946,0;-.7928,9.6256,0;-.6057,10.3075,0;.0361,15.4324,0;.9714,15.0784,0;.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;11.3337,-11.8167,0;10.8491,-10.942,0;10.1312,3.7793,0;9.1919,4.1222,0;11.6357,-7.3332,0;11.1459,-6.4614,0;11.9113,-2.848,0;11.4164,-1.979,0;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;6.0181,-13.548,0;12.0114,-.0577,0;6.3302,-9.0956,0;6.6163,-4.6415,0;6.8824,2.1353,0;9.9649,9.7436,0;8.5951,-15.0114,0;11.9466,2.9052,0;5.9892,-10.5808,0;12.6097,5.3361,0;6.284,-6.1287,0;7.0341,-2.25,0;4.7097,2.8421,0;-.5839,2.9161,0;12.3947,-11.1524,0;12.6927,-6.6626,0;12.9644,-2.1712,0;2.9408,-2.4334,0;-4.9467,6.6449,0;
DuplicatesChEBI192189_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192189_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192189_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192189_s0.sdf