CompChem-Database: details for selected entry

ChEBI186314 (100858)

FormulaC56H66O9
MW883.13
InChIKeyKJSHRCSZEYAXHH-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms131
Number_Heavy_Atoms65
Number_Rings3
Number_Bonds133
Rotat_Bonds34
Unbranched_Chain9
Chiral_Centers6
ONatoms9
HB_Donor0
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors6
Lipinski_HB_Donors0
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP13.23
logP9.6834
PSA116.49
MR258.202
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol25.42886
PM7_Total_Energy_ev-10415.16686
PM7_Electronic_Energy_ev-141306.2438
PM7_Dipole_Debye1.67963
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.892
PM7_LUMO_Energy_ev0.208
PM7_COSMO_Area_square_ang853.24
PM7_COSMO_Volue_cubic_ang1216.09
PM7_Electron_Affinity_ev-0.208
PM7_Ionization_Energy_ev8.892
PM7_Energy_Gap_ev9.1
PM7_Global_Hardness_ev4.55
PM7_Global_Softness_ev0.21978021978021978
PM7_Chemical_Potential_ev-4.342
PM7_Electronigativity_ev4.342
PM7_Back_Donation_Energy_ev-1.1375
PM7_Electrophilicity_ev2.071754285714286
OPENEYE_Name2,2-bis[7-[(2~{R},3~{R})-3-[(4~{Z},6~{Z})-nona-4,6-dienyl]oxiran-2-yl]hepta-4,6-diynoyloxy]ethyl 7-[(2~{R},3~{R})-3-[(4~{Z},6~{Z})-nona-4,6-dienyl]oxiran-2-yl]hepta-4,6-diynoate
SMILESC(#CC1C(O1)CCCC=CC=CCC)C#CCCC(=O)OCC(OC(=O)CCC#CC#CC2C(O2)CCCC=CC=CCC)OC(=O)CCC#CC#CC3C(O3)CCCC=CC=CCC
Canonical_SMILESCC/C=CC=C/CCC[C@H]1O[C@@H]1C#CC#CCCC(=O)OC[C@H](OC(=O)CCC#CC#C[C@H]1O[C@@H]1CCC/C=CC=C/CC)OC(=O)CCC#CC#C[C@H]1O[C@@H]1CCC/C=CC=C/CC
InChI1/C56H66O9/c1-4-7-10-13-16-19-28-37-47-50(61-47)40-31-22-25-34-43-53(57)60-46-56(64-54(58)44-35-26-23-32-41-51-48(62-51)38-29-20-17-14-11-8-5-2)65-55(59)45-36-27-24-33-42-52-49(63-52)39-30-21-18-15-12-9-6-3/h7-18,47-52,56H,4-6,19-21,28-30,34-39,43-46H2,1-3H3
InChI_3D1S/C56H66O9/c1-4-7-10-13-16-19-28-37-47-50(61-47)40-31-22-25-34-43-53(57)60-46-56(64-54(58)44-35-26-23-32-41-51-48(62-51)38-29-20-17-14-11-8-5-2)65-55(59)45-36-27-24-33-42-52-49(63-52)39-30-21-18-15-12-9-6-3/h7-18,47-52,56H,4-6,19-21,28-30,34-39,43-46H2,1-3H3/b10-7-,11-8-,12-9-,16-13-,17-14-,18-15-/t47-,48-,49-,50-,51-,52-/m1/s1
AuxInfo1/0/N:34,35,36,40,41,42,19,20,21,13,14,15,16,17,18,22,23,24,43,44,45,4,5,6,10,11,12,52,53,54,1,2,3,37,38,39,49,50,51,7,8,9,46,47,48,55,31,32,33,28,29,30,25,26,27,56,57,58,59,63,60,61,62,64,65/E:(2,3)(5,6)(8,9)(11,12)(14,15)(17,18)(20,21)(23,24)(26,27)(29,30)(32,33)(35,36)(38,39)(41,42)(44,45)(48,49)(51,52)(54,55)(58,59)(62,63)(64,65)/rA:131cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;t1;t2;t3;t4;t5;t6;;;;s13;s14;s15;w13;w14;w15;w16;w17;w18;;;;s7;s8;s9;s28;s29;s30;;;;s10;s11;s12;s19s34;s20s35;s21s36;s22;s23;s24;s25s37;s26s38;s27s39;s31;s32;s33;s43s49;s44s50;s45s51;;s55;d25;d26;d27;s28s31;s29s32;s30s33;s25s55;s26s56;s27s56;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s28;s29;s30;s31;s32;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;/rC:-.4766,-2.7084,0;5.3283,-12.2243,0;-7.4751,-9.9715,0;-.6498,-3.6933,0;4.3434,-12.051,0;-6.4902,-10.1448,0;-.3033,-1.7235,0;6.3131,-12.3976,0;-8.4599,-9.7982,0;-.8231,-4.6781,0;3.3585,-11.8777,0;-5.5053,-10.3181,0;2.806,-5.2667,0;11.8328,-7.9683,0;-12.1362,-3.7509,0;2.6327,-4.2818,0;11.1911,-8.7353,0;-11.7948,-4.6908,0;2.0398,-5.9092,0;12.8179,-8.1405,0;-13.1209,-3.5765,0;1.6932,-3.9395,0;10.2061,-8.5631,0;-10.8102,-4.8652,0;-1.343,-7.6327,0;.4039,-11.3579,0;-2.5507,-10.838,0;;7.298,-12.5709,0;-9.4448,-9.6249,0;1,0,0;7.6393,-11.631,0;-9.4448,-8.6249,0;2.3863,-7.879,0;13.5046,-10.0189,0;-13.8035,-1.6966,0;-.9964,-5.663,0;2.3737,-11.7044,0;-4.5204,-10.4914,0;2.213,-6.8941,0;13.1612,-9.0797,0;-13.4622,-2.6366,0;1.5199,-2.9546,0;9.5644,-9.33,0;-10.4688,-5.8051,0;-1.1697,-6.6479,0;1.3888,-11.5312,0;-3.5356,-10.6647,0;1.1733,-.9849,0;8.281,-10.864,0;-9.7861,-7.685,0;1.3466,-1.9697,0;8.9227,-10.097,0;-10.1275,-6.7451,0;-.75,-9.2601,0;-.9233,-10.245,0;-2.2826,-7.9751,0;-.2386,-12.1241,0;-2.2083,-11.7776,0;.5,.8682,0;8.2847,-12.3973,0;-10.313,-9.1249,0;-.5767,-8.2753,0;.0616,-10.4183,0;-1.9082,-10.0717,0;3.2758,-5.4379,0;11.6611,-7.4987,0;-11.8145,-3.3681,0;3.0159,-3.9606,0;11.3628,-9.2049,0;-12.1165,-5.0736,0;1.57,-5.738,0;13.1387,-7.7571,0;-13.4425,-3.9593,0;1.31,-4.2607,0;10.0344,-8.0935,0;-10.4885,-4.4824,0;-.47,.1707,0;7.298,-13.0709,0;-9.6155,-10.0949,0;1.47,.1707,0;7.2061,-11.3814,0;-8.9524,-8.5383,0;1.8939,-7.9656,0;2.8788,-7.7923,0;2.473,-8.3714,0;13.9742,-9.8472,0;13.035,-10.1906,0;13.6763,-10.4885,0;-14.2735,-1.8673,0;-13.3336,-1.526,0;-13.9742,-1.2267,0;-.504,-5.7497,0;-1.4889,-5.5764,0;2.4603,-11.212,0;2.287,-12.1969,0;-4.4338,-9.999,0;-4.6071,-10.9838,0;1.7206,-6.9807,0;2.7055,-6.8074,0;13.6308,-8.9081,0;12.6916,-9.2514,0;-13.9322,-2.8073,0;-12.9922,-2.4659,0;1.0274,-3.0413,0;2.0123,-2.868,0;9.1809,-9.0092,0;9.9479,-9.6509,0;-9.9988,-5.6345,0;-10.9388,-5.9758,0;-1.6622,-6.5612,0;-.6773,-6.7345,0;1.3021,-12.0236,0;1.4754,-11.0387,0;-3.6222,-11.1571,0;-3.4489,-10.1723,0;1.6657,-.8982,0;.6809,-1.0715,0;8.6645,-11.1848,0;7.8975,-10.5432,0;-10.2561,-7.8557,0;-9.3162,-7.5143,0;.8541,-2.0564,0;1.839,-1.8831,0;8.5392,-9.7762,0;9.3062,-10.4179,0;-9.6575,-6.5744,0;-10.5974,-6.9157,0;-1.2425,-9.1735,0;-.2576,-9.3468,0;-1.01,-10.7374,0;
DuplicatesChEBI186314
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186314.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186314.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186314.sdf