CompChem-Database: details for selected entry

ChEBI186237_s0 (100784)

FormulaC46H79O13P
MW871.1
InChIKeyDGRNZNZECRXZCS-MSPQJVJNNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms139
Number_Heavy_Atoms60
Number_Rings1
Number_Bonds139
Rotat_Bonds44
Unbranched_Chain19
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors13
Lipinski_Violations4
XLogP30
XLogP8.66
logP8.5548
PSA219.32
MR239.126
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-691.93977
PM7_Total_Energy_ev-10734.90404
PM7_Electronic_Energy_ev-153282.0992
PM7_Dipole_Debye6.70905
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.389
PM7_LUMO_Energy_ev-0.501
PM7_COSMO_Area_square_ang727.65
PM7_COSMO_Volue_cubic_ang1194.28
PM7_Electron_Affinity_ev0.501
PM7_Ionization_Energy_ev9.389
PM7_Energy_Gap_ev8.888
PM7_Global_Hardness_ev4.444
PM7_Global_Softness_ev0.22502250225022502
PM7_Chemical_Potential_ev-4.945
PM7_Electronigativity_ev4.945
PM7_Back_Donation_Energy_ev-1.111
PM7_Electrophilicity_ev2.7512404365436542
OPENEYE_Name[(1~{R})-1-(heptadecanoyloxymethyl)-2-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-ethyl] (5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoate
SMILESC(=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)CC=CCC=CCC
Canonical_SMILESCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O
InChI1/C46H79O13P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-40(48)58-38(37-57-60(54,55)59-46-44(52)42(50)41(49)43(51)45(46)53)36-56-39(47)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21,23,27,29,38,41-46,49-53H,3-4,6,8-10,12,14-16,18,20,22,24-26,28,30-37H2,1-2H3,(H,54,55)/f/h54H
InChI_3D1S/C46H79O13P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-40(48)58-38(37-57-60(54,55)59-46-44(52)42(50)41(49)43(51)45(46)53)36-56-39(47)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21,23,27,29,38,41-46,49-53H,3-4,6,8-10,12,14-16,18,20,22,24-26,28,30-37H2,1-2H3,(H,54,55)/b7-5-,13-11-,19-17-,23-21-,29-27-/t38-,41-,42-,43+,44+,45-,46-/m1/s1
AuxInfo1/1/N:19,20,25,29,9,32,7,34,23,36,5,38,3,40,21,42,1,43,2,22,4,41,6,39,24,37,8,35,10,33,26,31,30,27,28,44,45,46,11,12,13,14,15,16,17,18,47,48,50,51,52,53,54,49,55,56,59,57,58,60/E:(42,43)(44,45)(50,51)(52,53)(54,55)/F:19,20,25,29,9,32,7,34,23,36,5,38,3,40,21,42,1,43,2,22,4,41,6,39,24,37,8,35,10,33,26,31,30,27,28,44,45,46,11,12,13,14,15,16,17,18,47,48,50,51,52,53,54,55,49,56,59,57,58,60/E:(42,43)(44,45)(50,51)(52,53)/rA:139cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;;;s13;s13;s14;s15;s16s17;;;s1s3;s2s4;s5s7;s6s8;s9s19;s10;s11;s12;s20;s26s28;s27;s29;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41s42;;;s44s45;d11;d12;;s13;s14;s15;s16;s17;;s11s44;s12s46;s18;s45;d49s55s58s59;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;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;s50;s51;s52;s53;s54;s55;/rC:5.8238,12.1705,0;4.8835,12.5106,0;7.3534,13.4591,0;3.3539,11.2221,0;7.1778,14.4435,0;2.4135,11.5622,0;8.7074,15.7321,0;.884,10.2736,0;8.5318,16.7166,0;-.0564,10.6138,0;-5.9777,7.7618,0;-3.1155,8.0366,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;6.651,17.3969,0;-16.2864,19.9983,0;6.5886,12.8148,0;4.1187,11.8663,0;7.9426,15.0878,0;1.6488,10.9179,0;7.5914,17.0567,0;-.8212,9.9695,0;-6.622,8.5266,0;-2.3507,8.6809,0;-15.6421,19.2335,0;-1.5859,9.3252,0;-7.2663,9.2914,0;-14.9978,18.4688,0;-7.9106,10.0562,0;-14.3535,17.704,0;-8.5549,10.821,0;-13.7093,16.9392,0;-9.1992,11.5857,0;-13.065,16.1744,0;-9.8435,12.3505,0;-12.4207,15.4096,0;-10.4878,13.1153,0;-11.7764,14.6449,0;-11.1321,13.8801,0;-4.349,7.1727,0;-3.0604,5.6431,0;-3.7047,6.4079,0;-6.3179,6.8215,0;-4.0559,8.3768,0;-2.5366,3.4692,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-1.007,4.7578,0;-4.9933,7.9374,0;-2.9399,7.0522,0;-1.1275,3.3488,0;-2.4161,4.8783,0;-1.7718,4.1135,0;5.9116,11.6782,0;4.7957,13.0029,0;7.8236,13.289,0;3.4417,10.7298,0;6.7076,14.6136,0;2.3257,12.0545,0;9.1775,15.562,0;.9718,9.7814,0;8.9142,17.0387,0;-.1442,11.106,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;6.481,16.9267,0;6.8211,17.8671,0;6.1809,17.567,0;-16.6688,19.6762,0;-15.904,20.3205,0;-16.6086,20.3807,0;6.9107,12.4324,0;6.2665,13.1972,0;4.4408,11.484,0;3.7965,12.2487,0;8.2647,14.7054,0;7.6204,15.4702,0;1.9709,10.5355,0;1.3266,11.3003,0;7.4213,16.5866,0;7.7615,17.5269,0;-.499,9.5871,0;-1.1433,10.3519,0;-7.0044,8.2045,0;-6.2396,8.8488,0;-2.6729,9.0633,0;-2.0286,8.2985,0;-15.2597,19.5557,0;-16.0245,18.9114,0;-1.2638,8.9428,0;-1.9081,9.7076,0;-7.6487,8.9693,0;-6.8839,9.6136,0;-14.6154,18.7909,0;-15.3802,18.1466,0;-8.293,9.734,0;-7.5282,10.3783,0;-13.9712,18.0261,0;-14.7359,17.3818,0;-8.9373,10.4988,0;-8.1725,11.1431,0;-13.3269,17.2613,0;-14.0916,16.617,0;-9.5816,11.2636,0;-8.8168,11.9079,0;-12.6826,16.4966,0;-13.4473,15.8523,0;-10.2259,12.0284,0;-9.4611,12.6727,0;-12.0383,15.7318,0;-12.8031,15.0875,0;-10.8702,12.7932,0;-10.1054,13.4374,0;-11.394,14.967,0;-12.1588,14.3227,0;-11.5145,13.5579,0;-10.7497,14.2022,0;-4.7314,6.8505,0;-3.9666,7.4948,0;-2.678,5.9652,0;-3.4428,5.321,0;-4.0871,6.0857,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;-1.0948,5.2501,0;
DuplicatesChEBI186237_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186237_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186237_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186237_s0.sdf