CompChem-Database: details for selected entry

ChEBI185802_s0 (100391)

FormulaC49H87O18P
MW995.19
InChIKeySJJOOTZDWZSHPD-QTEXIVNWNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms155
Number_Heavy_Atoms68
Number_Rings2
Number_Bonds156
Rotat_Bonds49
Unbranched_Chain17
Chiral_Centers12
ONatoms18
HB_Donor9
HB_Acceptor12
OpenEye_HB_Donors9
OpenEye_HB_Acceptors13
Lipinski_HB_Donors9
Lipinski_HB_Acceptors18
Lipinski_Violations4
XLogP30
XLogP6.67
logP5.6567
PSA298.47
MR258.037
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-945.89893
PM7_Total_Energy_ev-12688.71783
PM7_Electronic_Energy_ev-200348.29134
PM7_Dipole_Debye7.51148
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.606
PM7_LUMO_Energy_ev-0.657
PM7_COSMO_Area_square_ang771.2
PM7_COSMO_Volue_cubic_ang1302.17
PM7_Electron_Affinity_ev0.657
PM7_Ionization_Energy_ev9.606
PM7_Energy_Gap_ev8.949
PM7_Global_Hardness_ev4.4745
PM7_Global_Softness_ev0.22348865795060902
PM7_Chemical_Potential_ev-5.1315
PM7_Electronigativity_ev5.1315
PM7_Back_Donation_Energy_ev-1.118625
PM7_Electrophilicity_ev2.942484327857861
OPENEYE_Name[(2~{R})-2-[(9~{Z},12~{Z})-hexadeca-9,12-dienoyl]oxy-3-[hydroxy-[(1~{R},2~{S},3~{S},4~{R},5~{S},6~{R})-2,3,4,5-tetrahydroxy-6-[(2~{R},3~{R},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-cyclohexoxy]phosphoryl]oxy-propyl] (~{Z})-octadec-9-enoate
SMILESC(=CCCC)CC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O
Canonical_SMILESCCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CCCC)CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@@H](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
InChI1/C49H87O18P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(51)62-34-36(64-39(52)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2)35-63-68(60,61)67-48-45(58)43(56)42(55)44(57)47(48)66-49-46(59)41(54)40(53)37(33-50)65-49/h8,10,14,16-18,36-37,40-50,53-59H,3-7,9,11-13,15,19-35H2,1-2H3,(H,60,61)/f/h60H
InChI_3D1S/C49H87O18P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(51)62-34-36(64-39(52)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2)35-63-68(60,61)67-48-45(58)43(56)42(55)44(57)47(48)66-49-46(59)41(54)40(53)37(33-50)65-49/h8,10,14,16-18,36-37,40-50,53-59H,3-7,9,11-13,15,19-35H2,1-2H3,(H,60,61)/b10-8-,16-14-,18-17-/t36-,37+,40-,41+,42-,43+,44+,45+,46-,47-,48-,49-/m1/s1
AuxInfo1/1/N:21,20,31,30,37,23,43,3,46,1,40,22,34,2,26,4,6,5,24,25,33,32,39,38,45,44,41,42,35,36,27,28,29,47,48,49,18,7,8,16,13,9,10,11,12,17,14,15,19,61,50,51,59,58,54,55,56,57,60,52,62,63,67,64,53,65,66,68/E:(60,61)/F:21,20,31,30,37,23,43,3,46,1,40,22,34,2,26,4,6,5,24,25,33,32,39,38,45,44,41,42,35,36,27,28,29,47,48,49,18,7,8,16,13,9,10,11,12,17,14,15,19,61,50,51,59,58,54,55,56,57,60,62,52,63,67,64,53,65,66,68/rA:155cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;s9;s9;s10;;s11;s12s14;s13;s13;s16;s17;;;s1s2;s3;s4;s5;s6;s7;s8;s18;s20s23;s21;s24;s25;s26;s27;s28;s31;s32;s33;s34;s35;s36;s37;s38s42;s39s41;s40s43;;;s47s48;d7;d8;;s18s19;s9;s10;s11;s12;s13;s16;s17;s29;;s7s47;s8s49;s14s19;s15;s48;d52s62s66s67;s1;s2;s3;s4;s5;s6;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;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;s54;s55;s56;s57;s58;s59;s60;s61;s62;/rC:15.808,-4.6562,0;14.5194,-3.1267,0;16.7925,-4.4806,0;13.535,-3.3022,0;14.2241,10.8326,0;14.0485,11.817,0;8.1058,5.6782,0;8.3806,2.816,0;2.6857,5.5858,0;3.5532,5.0883,0;1.8182,5.0883,0;3.5532,4.0831,0;;1.8182,4.0831,0;2.6857,3.5754,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;17.813,-1.6595,0;20.1667,16.9714,0;15.1637,-3.8914,0;17.1326,-3.5403,0;12.8907,-2.5375,0;13.4593,10.1883,0;14.8132,12.4613,0;8.8706,6.3225,0;9.0249,2.0512,0;-1.4725,3.1448,0;17.4728,-2.5999,0;19.4019,16.3271,0;12.2464,-1.7727,0;12.6945,9.544,0;15.578,13.1056,0;9.6354,6.9668,0;9.6692,1.2864,0;18.6371,15.6828,0;11.6021,-1.0079,0;11.9297,8.8997,0;16.3428,13.7499,0;10.4002,7.6111,0;10.3135,.5217,0;17.8724,15.0385,0;10.9578,-.2431,0;11.1649,8.2554,0;17.1076,14.3942,0;7.5166,4.0495,0;5.9871,2.7609,0;6.7519,3.4052,0;7.1655,6.0184,0;8.7208,3.7563,0;3.6927,.828,0;0,2.0104,0;1.5621,6.9275,0;4.1486,6.734,0;.0945,4.7861,0;5.276,4.3904,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;5.1018,.7075,0;8.2814,4.6938,0;7.3961,2.6404,0;1.2132,2.441,0;3.8132,2.2371,0;5.2223,2.1166,0;4.4575,1.4723,0;15.6379,-5.1264,0;14.6895,-2.6565,0;17.1146,-4.863,0;13.3649,-3.7724,0;14.6942,10.6625,0;13.5783,11.9871,0;3.0067,5.9692,0;4.0457,5.002,0;1.6481,5.5585,0;3.7261,3.614,0;-.321,-.3833,0;1.326,4.1709,0;2.3636,3.193,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;18.2832,-1.8296,0;17.3428,-1.4894,0;17.9831,-1.1894,0;20.4888,16.589,0;19.8445,17.3538,0;20.5491,17.2935,0;15.5461,-3.5693,0;14.7813,-4.2136,0;16.6625,-3.3702,0;17.6028,-3.7103,0;13.2731,-2.2153,0;12.5083,-2.8596,0;13.1371,10.5707,0;13.7814,9.8059,0;15.1354,12.0789,0;14.4911,12.8437,0;8.5485,6.7049,0;9.1928,5.9401,0;9.4073,2.3734,0;8.6425,1.7291,0;-1.9417,2.9719,0;-1.0033,3.3177,0;17.943,-2.77,0;17.0026,-2.4298,0;19.0798,16.7095,0;19.7241,15.9447,0;12.6288,-1.4505,0;11.864,-2.0948,0;12.3723,9.9264,0;13.0166,9.1616,0;15.9002,12.7232,0;15.2559,13.488,0;9.3132,7.3492,0;9.9575,6.5844,0;10.0516,1.6086,0;9.2868,.9643,0;18.315,16.0652,0;18.9593,15.3004,0;11.9845,-.6858,0;11.2197,-1.3301,0;11.6076,9.2821,0;12.2519,8.5173,0;16.6649,13.3675,0;16.0207,14.1323,0;10.078,7.9935,0;10.7223,7.2287,0;9.9311,.1995,0;10.6959,.8438,0;17.5502,15.4209,0;18.1945,14.6561,0;11.3402,.079,0;10.5754,-.5653,0;10.8428,8.6378,0;11.4871,7.873,0;17.4297,14.0118,0;16.7854,14.7766,0;7.1945,4.4319,0;7.8388,3.6671,0;5.6649,3.1433,0;6.3092,2.3785,0;6.4297,3.7876,0;1.7336,7.3972,0;4.6408,6.8217,0;-.2265,5.1694,0;5.4461,4.8606,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;4.9317,.2373,0;
DuplicatesChEBI185802_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185802_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185802_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185802_s0.sdf