CompChem-Database: details for selected entry

ChEBI186313_s0 (100857)

FormulaC46H87O18P
MW959.16
InChIKeyXSZMSSKWMWOHKA-DWJIEDQXNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms152
Number_Heavy_Atoms65
Number_Rings2
Number_Bonds153
Rotat_Bonds49
Unbranched_Chain16
Chiral_Centers12
ONatoms18
HB_Donor9
HB_Acceptor12
OpenEye_HB_Donors9
OpenEye_HB_Acceptors13
Lipinski_HB_Donors9
Lipinski_HB_Acceptors18
Lipinski_Violations4
XLogP30
XLogP7.97
logP5.1584
PSA298.47
MR245.038
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-997.00431
PM7_Total_Energy_ev-12322.1344
PM7_Electronic_Energy_ev-179826.66255
PM7_Dipole_Debye3.48347
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.898
PM7_LUMO_Energy_ev-0.794
PM7_COSMO_Area_square_ang817.29
PM7_COSMO_Volue_cubic_ang1249.83
PM7_Electron_Affinity_ev0.794
PM7_Ionization_Energy_ev9.898
PM7_Energy_Gap_ev9.104
PM7_Global_Hardness_ev4.552
PM7_Global_Softness_ev0.21968365553602812
PM7_Chemical_Potential_ev-5.346
PM7_Electronigativity_ev5.346
PM7_Back_Donation_Energy_ev-1.138
PM7_Electrophilicity_ev3.1392482425307557
OPENEYE_Name[(2~{R})-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-2-tetradecanoyloxy-propyl] heptadecanoate
SMILESC(=O)(CCCCCCCCCCCCCCCC)OCC(COP(=O)(O)OC1C(C(C(C(C1OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O)OC(=O)CCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCC)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/C46H87O18P/c1-3-5-7-9-11-13-15-16-17-19-20-22-24-26-28-35(48)59-31-33(61-36(49)29-27-25-23-21-18-14-12-10-8-6-4-2)32-60-65(57,58)64-45-42(55)40(53)39(52)41(54)44(45)63-46-43(56)38(51)37(50)34(30-47)62-46/h33-34,37-47,50-56H,3-32H2,1-2H3,(H,57,58)/f/h57H
InChI_3D1S/C46H87O18P/c1-3-5-7-9-11-13-15-16-17-19-20-22-24-26-28-35(48)59-31-33(61-36(49)29-27-25-23-21-18-14-12-10-8-6-4-2)32-60-65(57,58)64-45-42(55)40(53)39(52)41(54)44(45)63-46-43(56)38(51)37(50)34(30-47)62-46/h33-34,37-47,50-56H,3-32H2,1-2H3,(H,57,58)/t33-,34+,37-,38+,39-,40+,41+,42+,43-,44-,45-,46-/m1/s1
AuxInfo1/1/N:15,14,20,19,24,23,28,27,32,31,36,35,40,39,42,43,41,38,37,33,34,29,30,25,26,21,22,16,17,18,44,45,46,12,1,2,10,7,3,4,5,6,11,8,9,13,58,47,48,56,55,51,52,53,54,57,49,59,60,64,61,50,62,63,65/E:(57,58)/F:15,14,20,19,24,23,28,27,32,31,36,35,40,39,42,43,41,38,37,33,34,29,30,25,26,21,22,16,17,18,44,45,46,12,1,2,10,7,3,4,5,6,11,8,9,13,58,47,48,56,55,51,52,53,54,57,59,49,60,64,61,50,62,63,65/rA:152cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;;s5;s6s8;s7;s7;s10;s11;;;s1;s2;s12;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35s38;s36;s37;s40;s41s42;;;s44s45;d1;d2;;s12s13;s3;s4;s5;s6;s7;s10;s11;s18;;s1s44;s2s46;s8s13;s9;s45;d49s59s63s64;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;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;s51;s52;s53;s54;s55;s56;s57;s58;s59;/rC: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;16.7564,-7.1261,0;20.3423,15.9869,0;8.8706,6.3225,0;9.0249,2.0512,0;-1.4725,3.1448,0;16.1121,-6.3613,0;19.5775,15.3426,0;9.6354,6.9668,0;9.6692,1.2864,0;15.4678,-5.5966,0;18.8127,14.6983,0;10.4002,7.6111,0;10.3135,.5217,0;14.8236,-4.8318,0;18.0479,14.054,0;11.1649,8.2554,0;10.9578,-.2431,0;14.1793,-4.067,0;17.2832,13.4098,0;11.9297,8.8997,0;11.6021,-1.0079,0;13.535,-3.3022,0;16.5184,12.7655,0;12.6945,9.544,0;12.2464,-1.7727,0;12.8907,-2.5375,0;15.7536,12.1212,0;13.4593,10.1883,0;14.9888,11.4769,0;14.2241,10.8326,0;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;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;17.1388,-6.804,0;16.374,-7.4483,0;17.0786,-7.5085,0;20.0201,16.3693,0;20.6644,15.6045,0;20.7247,16.3091,0;8.5485,6.7049,0;9.1928,5.9401,0;8.6425,1.7291,0;9.4073,2.3734,0;-1.9417,2.9719,0;-1.0033,3.3177,0;16.4945,-6.0392,0;15.7297,-6.6835,0;19.8996,14.9602,0;19.2554,15.725,0;9.3132,7.3492,0;9.9575,6.5844,0;9.2868,.9643,0;10.0516,1.6086,0;15.8502,-5.2744,0;15.0855,-5.9187,0;19.1349,14.316,0;18.4906,15.0807,0;10.078,7.9935,0;10.7223,7.2287,0;9.9311,.1995,0;10.6959,.8438,0;15.2059,-4.5096,0;14.4412,-5.1539,0;18.3701,13.6717,0;17.7258,14.4364,0;10.8428,8.6378,0;11.4871,7.873,0;10.5754,-.5653,0;11.3402,.079,0;14.5616,-3.7449,0;13.7969,-4.3892,0;17.6053,13.0274,0;16.961,13.7921,0;11.6076,9.2821,0;12.2519,8.5173,0;11.2197,-1.3301,0;11.9845,-.6858,0;13.9174,-2.9801,0;13.1526,-3.6244,0;16.8405,12.3831,0;16.1962,13.1478,0;12.3723,9.9264,0;13.0166,9.1616,0;11.864,-2.0948,0;12.6288,-1.4505,0;13.2731,-2.2153,0;12.5083,-2.8596,0;16.0758,11.7388,0;15.4315,12.5036,0;13.1371,10.5707,0;13.7814,9.8059,0;15.311,11.0945,0;14.6667,11.8593,0;13.9019,11.215,0;14.5462,10.4502,0;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;
DuplicatesChEBI186313_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186313_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186313_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186313_s0.sdf