CompChem-Database: details for selected entry

ChEBI3864 (1529)

FormulaC57H94O27
MW1211.35
InChIKeyFNDDEEUISKKDMU-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms178
Number_Heavy_Atoms84
Number_Rings10
Number_Bonds187
Rotat_Bonds32
Unbranched_Chain2
Chiral_Centers37
ONatoms27
HB_Donor16
HB_Acceptor16
OpenEye_HB_Donors16
OpenEye_HB_Acceptors27
Lipinski_HB_Donors16
Lipinski_HB_Acceptors27
Lipinski_Violations3
XLogP30
XLogP-1.07
logP-4.1571
PSA425.21
MR284.541
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1206.86651
PM7_Total_Energy_ev-16243.89467
PM7_Electronic_Energy_ev-251424.64735
PM7_Dipole_Debye6.41337
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.754
PM7_LUMO_Energy_ev0.698
PM7_COSMO_Area_square_ang959.44
PM7_COSMO_Volue_cubic_ang1424.64
PM7_Electron_Affinity_ev-0.698
PM7_Ionization_Energy_ev9.754
PM7_Energy_Gap_ev10.452
PM7_Global_Hardness_ev5.226
PM7_Global_Softness_ev0.19135093761959435
PM7_Chemical_Potential_ev-4.528
PM7_Electronigativity_ev4.528
PM7_Back_Donation_Energy_ev-1.3065
PM7_Electrophilicity_ev1.9616134711060085
OPENEYE_Name(2~{S},3~{R},4~{R},5~{R},6~{S})-2-[(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[[(1~{S},2~{S},4~{S},6~{R},7~{S},8~{R},9~{S},12~{S},13~{S},14~{R},16~{R},18~{R})-16-[(2~{R},3~{R},4~{S},5~{R},6~{S})-3,4-dihydroxy-6-methyl-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-6-[3-[[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan-14-yl]oxy]-4,5-dihydroxy-6-methyl-tetrahydropyran-3-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol
SMILESC=C(CCC1(C(C2C(O1)CC3C2(CCC4C3CCC5C4(C(CC(C5)OC6C(C(C(C(O6)C)OC7C(C(C(C(O7)CO)O)O)O)O)O)OC8C(C(C(C(O8)C)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)O)COC1C(C(C(C(O1)CO)O)O)O
Canonical_SMILESOC[C@H]1O[C@@H](OCC(=C)CC[C@@]2(O)O[C@@H]3[C@H]([C@@H]2C)[C@@]2([C@@H](C3)[C@@H]3CC[C@H]4[C@]([C@H]3CC2)(C)[C@@H](C[C@@H](C4)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O[C@@H]2O[C@H](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)[C@@H]([C@H]([C@@H]1O)O)O
InChI1/C57H94O27/c1-20(19-74-50-44(69)40(65)37(62)31(17-58)79-50)10-13-57(73)21(2)34-30(84-57)16-29-27-9-8-25-14-26(78-51-47(72)43(68)48(24(5)77-51)82-53-46(71)41(66)38(63)32(18-59)80-53)15-33(56(25,7)28(27)11-12-55(29,34)6)81-54-49(42(67)36(61)23(4)76-54)83-52-45(70)39(64)35(60)22(3)75-52/h21-54,58-73H,1,8-19H2,2-7H3
InChI_3D1S/C57H94O27/c1-20(19-74-50-44(69)40(65)37(62)31(17-58)79-50)10-13-57(73)21(2)34-30(84-57)16-29-27-9-8-25-14-26(78-51-47(72)43(68)48(24(5)77-51)82-53-46(71)41(66)38(63)32(18-59)80-53)15-33(56(25,7)28(27)11-12-55(29,34)6)81-54-49(42(67)36(61)23(4)76-54)83-52-45(70)39(64)35(60)22(3)75-52/h21-54,58-73H,1,8-19H2,2-7H3/t21-,22-,23+,24-,25+,26+,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-,53-,54-,55-,56-,57+/m0/s1
AuxInfo1/0/N:1,47,48,49,50,51,52,3,4,53,5,6,57,8,9,7,56,55,54,2,15,34,35,38,10,17,11,12,13,16,37,36,18,14,24,27,26,25,19,21,20,22,23,31,29,30,32,28,33,42,41,39,40,43,44,45,46,79,78,69,72,71,70,64,66,65,67,68,75,73,74,76,77,84,59,60,63,80,62,61,81,82,83,58/rA:178cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s5;;;;s3s8;s4;s5s11;s7s11;;s14;s7s14;s8s9;s9;;;;;;s19;s20;s21;s22;s23;s19;s20;s21;s23;s22;s24;s27;s25;s26;s28;s29;s30;s32;s31;s33;s6s13s14;s10s12s18;s15;s15;s34;s35;s38;s44;s45;s2;s2;s36;s37;s46s53;s16s46;s34s39;s35s43;s36s40;s37s42;s38s41;s19;s20;s21;s22;s23;s24;s25;s26;s27;s29;s30;s31;s32;s46;s55;s56;s17s41;s18s43;s28s40;s33s39;s42s54;s1;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;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;s47;s47;s47;s48;s48;s48;s49;s49;s49;s50;s50;s50;s51;s51;s51;s52;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s57;s64;s65;s66;s67;s68;s69;s70;s71;s72;s73;s74;s75;s76;s77;s78;s79;/rC:10.2503,2.1135,0;9.8437,3.0271,0;2.6038,-.4989,0;3.4748,.0023,0;2.5967,2.5197,0;3.4743,3.0237,0;5.311,1.1991,0;.8679,-.4977,0;0,1.0111,0;1.7371,0,0;3.4759,1.0071,0;2.6012,1.5124,0;4.3477,1.5085,0;5.3053,2.836,0;5.8993,3.6533,0;5.899,2.0186,0;;.8679,1.5136,0;-3.3088,.7342,0;-1.5217,-8.7594,0;12.8509,6.6641,0;-1.7691,5.1225,0;-1.2403,-4.2941,0;-4.1791,1.2267,0;-.5388,-8.9436,0;13.5504,5.9494,0;-.9059,5.6274,0;-.2563,-4.4726,0;-2.4441,1.2367,0;-1.8591,-7.818,0;11.8808,6.4213,0;-1.5832,-3.3547,0;-1.7692,4.1225,0;-4.1848,2.2319,0;-.034,5.1272,0;.1133,-8.1787,0;13.277,4.9821,0;.3914,-3.7039,0;-2.4499,2.2419,0;-1.207,-7.0531,0;-.9355,-2.586,0;11.6074,5.454,0;-.8973,3.6223,0;4.3442,2.5202,0;1.7358,1.0056,0;6.8602,3.3411,0;5.0333,4.1534,0;-4.7993,3.8705,0;.952,4.9602,0;1.9121,-2.8378,0;5.1552,1.9352,0;.8686,.5076,0;8.8492,3.1318,0;10.4316,3.8361,0;1.6391,-7.3216,0;13.4126,3.2373,0;7.8547,3.2364,0;6.86,2.3306,0;-3.3203,2.7446,0;-.0252,4.1221,0;-.2174,-7.2295,0;12.3041,4.7295,0;.055,-2.7566,0;-2.6623,-.0288,0;-3.2472,-9.0514,0;12.1346,8.2607,0;-3.4919,4.8155,0;-2.964,-4.5963,0;-4.765,-.4223,0;-1.1534,-10.5821,0;14.5709,7.371,0;-2.037,6.9627,0;-1.8393,-.4055,0;-2.9747,-6.4697,0;10.1399,6.5992,0;-2.7067,-2.013,0;7.2241,5.0528,0;2.5109,-6.8319,0;13.49,2.2403,0;-.5953,-1.6456,0;-.2554,2.8555,0;-.8613,-6.1147,0;-2.1095,3.1822,0;11.0195,4.645,0;10.7476,2.0612,0;9.9564,1.7091,0;2.925,-.8821,0;2.2826,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4318,0;2.4257,2.9896,0;3.1536,3.4073,0;3.7963,3.4062,0;5.7453,.9513,0;5.1096,.7415,0;1.1888,-.8812,0;.5468,-.881,0;-.4924,.9241,0;-.1714,1.4808,0;2.1698,.2506,0;3.0427,.7574,0;3.0337,1.7633,0;3.9145,1.7581,0;5.5993,3.2405,0;6.1027,4.1101,0;6.194,1.6149,0;-.4925,.0863,0;1.1907,1.8955,0;-3.6276,.3491,0;-1.5262,-9.2594,0;13.2641,6.9456,0;-1.9418,5.5917,0;-1.2417,-4.7941,0;-4.6721,1.3103,0;-.108,-9.1974,0;14.0008,5.7323,0;-.5859,6.0116,0;.176,-4.7239,0;-1.9521,1.3259,0;-2.2936,-8.0654,0;11.845,6.92,0;-2.0162,-3.6047,0;-2.2617,4.2089,0;-4.6766,2.1413,0;.1348,5.5979,0;.4309,-8.5648,0;13.7745,4.9327,0;.7112,-4.0881,0;-1.9571,2.1569,0;-1.6385,-6.8005,0;-1.3685,-2.336,0;11.1576,5.6723,0;-1.2184,3.239,0;5.2834,4.5864,0;4.7833,3.7204,0;4.6003,4.4034,0;-5.2674,3.695,0;-4.3311,4.0461,0;-4.9748,4.3387,0;.8685,4.4672,0;1.0355,5.4532,0;1.445,4.8767,0;2.1595,-3.2723,0;2.3465,-2.5904,0;1.6646,-2.4034,0;4.8627,1.5297,0;5.4477,2.3407,0;5.5607,1.6426,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;8.7969,2.6345,0;8.9015,3.629,0;10.0271,4.13,0;10.8361,3.5421,0;1.884,-7.7575,0;1.3942,-6.8857,0;13.9111,3.2761,0;12.9141,3.1986,0;7.907,3.7337,0;7.8024,2.7392,0;-2.8311,-.4994,0;-3.4214,-9.5201,0;12.4273,8.6661,0;-3.814,5.198,0;-3.1355,-5.0659,0;-5.2567,-.5129,0;-.8358,-10.9683,0;15.0684,7.3216,0;-1.8682,7.4333,0;-1.3466,-.4904,0;-3.4677,-6.5531,0;9.9352,7.0554,0;-3.1992,-2.0993,0;7.6997,5.2073,0;2.941,-7.0869,0;13.9411,2.0246,0;
DuplicatesChEBI3864
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3864.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3864.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3864.sdf