CompChem-Database: details for selected entry

ChEBI195483_s0 (108550)

FormulaC49H84O13P
MW912.17
InChIKeyQLABQLNIHHHJCI-KNMRDSNXNA-M
Entry_Date2023-11-01
Net_Charge-1
Number_Atoms148
Number_Heavy_Atoms63
Number_Rings1
Number_Bonds148
Rotat_Bonds47
Unbranched_Chain21
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors5
OpenEye_HB_Acceptors9
Lipinski_HB_Donors5
Lipinski_HB_Acceptors13
Lipinski_Violations3
XLogP30
XLogP9.47
logP9.7251
PSA219.32
MR253.547
ABS0.11
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-770.93451
PM7_Total_Energy_ev-11174.29549
PM7_Electronic_Energy_ev-158271.13485
PM7_Dipole_Debye25.21115
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-5.979
PM7_LUMO_Energy_ev2.29
PM7_COSMO_Area_square_ang818.13
PM7_COSMO_Volue_cubic_ang1260.32
PM7_Electron_Affinity_ev-2.29
PM7_Ionization_Energy_ev5.979
PM7_Energy_Gap_ev8.269
PM7_Global_Hardness_ev4.1345
PM7_Global_Softness_ev0.24186721489902044
PM7_Chemical_Potential_ev-1.8445
PM7_Electronigativity_ev1.8445
PM7_Back_Donation_Energy_ev-1.033625
PM7_Electrophilicity_ev0.4114379308259765
OPENEYE_Name[(2~{R})-2-[(7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-7,10,13,16,19-pentaenoyl]oxy-3-octadecanoyloxy-propyl] [(2~{R},3~{R},5~{S},6~{R})-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
SMILESC(=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OC1C(C(C(C(C1O)O)O)O)O)CC=CCC=CCC
Canonical_SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCC/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/C49H85O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,41,44-49,52-56H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-40H2,1-2H3,(H,57,58)/p-1/fC49H84O13P/q-1
InChI_3D1S/C49H85O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,41,44-49,52-56H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-40H2,1-2H3,(H,57,58)/b7-5-,13-11-,19-17-,22-21-,28-26-/t41-,44-,45-,46+,47-,48-,49-/m1/s1
AuxInfo1/1/N:19,20,25,29,9,33,7,36,23,38,5,40,3,42,21,44,1,46,2,22,4,6,45,24,43,8,41,10,39,26,37,30,35,34,31,32,27,28,47,48,49,11,12,13,14,15,16,17,18,51,52,54,55,56,57,58,50,53,59,62,60,61,63/E:(45,46)(47,48)(53,54)(55,56)(57,58)/F:m/E:m/rA:147cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;;;s13;s13;s14;s15;s16s17;;;s1s3;s2s4;s5s7;s6s8;s9s19;s10;s11;s12;s20;s26;s27;s28;s29;s30s32;s31;s33;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44s45;;;s47s48;;d11;d12;;s13;s14;s15;s16;s17;s11s47;s12s49;s18;s48;s50d53s61s62;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;s46;s47;s47;s48;s48;s49;s54;s55;s56;s57;s58;/rC:7.3534,13.4591,0;6.413,13.7992,0;8.8829,14.7476,0;4.8835,12.5106,0;9.8233,14.4075,0;3.9431,12.8508,0;10.1745,12.4385,0;2.4135,11.5622,0;11.1148,12.0984,0;1.4732,11.9024,0;-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;11.466,10.1295,0;-16.9307,20.7631,0;8.1182,14.1034,0;5.6482,13.1549,0;9.9989,13.423,0;3.1783,12.2065,0;11.2904,11.1139,0;.7084,11.2581,0;-6.622,8.5266,0;-2.3507,8.6809,0;-16.2864,19.9983,0;-.0564,10.6138,0;-7.2663,9.2914,0;-1.5859,9.3252,0;-15.6421,19.2335,0;-.8212,9.9695,0;-7.9106,10.0562,0;-14.9978,18.4688,0;-8.5549,10.821,0;-14.3535,17.704,0;-9.1992,11.5857,0;-13.7093,16.9392,0;-9.8435,12.3505,0;-13.065,16.1744,0;-10.4878,13.1153,0;-12.4207,15.4096,0;-11.1321,13.8801,0;-11.7764,14.6449,0;-4.349,7.1727,0;-3.0604,5.6431,0;-3.7047,6.4079,0;-1.007,4.7578,0;-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;-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;7.4412,12.9668,0;6.3252,14.2915,0;8.7951,15.2399,0;4.9713,12.0184,0;10.2057,14.7296,0;3.8553,13.343,0;9.7921,12.1164,0;2.5013,11.07,0;11.4972,12.4205,0;1.3854,12.3946,0;-.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;10.9738,10.0417,0;11.9582,10.2172,0;11.5538,9.6372,0;-17.3131,20.4409,0;-16.5483,21.0852,0;-17.2529,21.1455,0;7.796,14.4857,0;8.4403,13.721,0;5.9704,12.7725,0;5.3261,13.5373,0;9.5067,13.3352,0;10.4911,13.5108,0;3.5005,11.8241,0;2.8562,12.5889,0;10.7982,11.0261,0;11.7827,11.2017,0;1.0305,10.8757,0;.3863,11.6405,0;-7.0044,8.2045,0;-6.2396,8.8488,0;-2.6729,9.0633,0;-2.0286,8.2985,0;-15.904,20.3205,0;-16.6688,19.6762,0;.2658,10.2314,0;-.3785,10.9962,0;-7.6487,8.9693,0;-6.8839,9.6136,0;-1.9081,9.7076,0;-1.2638,8.9428,0;-15.2597,19.5557,0;-16.0245,18.9114,0;-.499,9.5871,0;-1.1433,10.3519,0;-8.293,9.734,0;-7.5282,10.3783,0;-14.6154,18.7909,0;-15.3802,18.1466,0;-8.9373,10.4988,0;-8.1725,11.1431,0;-13.9712,18.0261,0;-14.7359,17.3818,0;-9.5816,11.2636,0;-8.8168,11.9079,0;-13.3269,17.2613,0;-14.0916,16.617,0;-10.2259,12.0284,0;-9.4611,12.6727,0;-12.6826,16.4966,0;-13.4473,15.8523,0;-10.8702,12.7932,0;-10.1054,13.4374,0;-12.0383,15.7318,0;-12.8031,15.0875,0;-11.5145,13.5579,0;-10.7497,14.2022,0;-11.394,14.967,0;-12.1588,14.3227,0;-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;
DuplicatesChEBI195483_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195483_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195483_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195483_s0.sdf