CompChem-Database: details for selected entry

ChEBI188233_s0 (102587)

FormulaC45H79O12P
MW843.09
InChIKeyRNQKOHOSTXZKMH-JDVNFPLTNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms137
Number_Heavy_Atoms58
Number_Rings1
Number_Bonds137
Rotat_Bonds43
Unbranched_Chain19
Chiral_Centers5
ONatoms12
HB_Donor6
HB_Acceptor8
OpenEye_HB_Donors6
OpenEye_HB_Acceptors8
Lipinski_HB_Donors6
Lipinski_HB_Acceptors12
Lipinski_Violations4
XLogP30
XLogP8.74
logP8.6381
PSA202.25
MR234.119
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-639.35533
PM7_Total_Energy_ev-10316.23926
PM7_Electronic_Energy_ev-141328.35
PM7_Dipole_Debye5.30227
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.539
PM7_LUMO_Energy_ev-0.25
PM7_COSMO_Area_square_ang783.36
PM7_COSMO_Volue_cubic_ang1145.41
PM7_Electron_Affinity_ev0.25
PM7_Ionization_Energy_ev9.539
PM7_Energy_Gap_ev9.289
PM7_Global_Hardness_ev4.6445
PM7_Global_Softness_ev0.21530842932500807
PM7_Chemical_Potential_ev-4.8945
PM7_Electronigativity_ev4.8945
PM7_Back_Donation_Energy_ev-1.161125
PM7_Electrophilicity_ev2.5789783884164064
OPENEYE_Name[(1~{R})-1-(hexadecoxymethyl)-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(COCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)CC=CCC=CCC
Canonical_SMILESCCCCCCCCCCCCCCCCOC[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/C45H79O12P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-39(46)56-38(36-54-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2)37-55-58(52,53)57-45-43(50)41(48)40(47)42(49)44(45)51/h5,7,11,13,17,19,21-22,26,28,38,40-45,47-51H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-37H2,1-2H3,(H,52,53)/f/h52H
InChI_3D1S/C45H79O12P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-39(46)56-38(36-54-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2)37-55-58(52,53)57-45-43(50)41(48)40(47)42(49)44(45)51/h5,7,11,13,17,19,21-22,26,28,38,40-45,47-51H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-37H2,1-2H3,(H,52,53)/b7-5-,13-11-,19-17-,22-21-,28-26-/t38-,40-,41-,42+,43+,44-,45-/m1/s1
AuxInfo1/1/N:18,19,24,27,9,29,7,30,22,31,5,32,3,33,20,34,1,35,2,21,4,6,36,23,37,8,38,10,39,25,40,28,41,26,42,43,44,45,11,12,13,14,15,16,17,46,48,49,50,51,52,47,53,56,57,54,55,58/E:(41,42)(43,44)(48,49)(50,51)(52,53)/F:18,19,24,27,9,29,7,30,22,31,5,32,3,33,20,34,1,35,2,21,4,6,36,23,37,8,38,10,39,25,40,28,41,26,42,43,44,45,11,12,13,14,15,16,17,46,48,49,50,51,52,53,47,56,57,54,55,58/E:(41,42)(43,44)(48,49)(50,51)/rA:137cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;;s12;s12;s13;s14;s15s16;;;s1s3;s2s4;s5s7;s6s8;s9s18;s10;s11;s19;s25s26;s27;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;;;s43s44;d11;;s12;s13;s14;s15;s16;;s11s45;s17;s42s43;s44;d47s53s55s57;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;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;s48;s49;s50;s51;s52;s53;/rC:6.2851,-3.4821,0;6.6253,-2.5417,0;7.5737,-5.0116,0;5.3367,-1.0122,0;8.5582,-4.8361,0;5.6769,-.0718,0;9.8468,-6.3656,0;4.3883,1.4578,0;10.8312,-6.19,0;4.7285,2.3981,0;2.1513,5.4572,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;12.1198,-7.7196,0;14.2885,17.6437,0;6.9294,-4.2469,0;5.981,-1.7769,0;9.2025,-5.6008,0;5.0326,.693,0;11.4755,-6.9548,0;4.0842,3.1629,0;2.7956,4.6924,0;13.5238,16.9994,0;3.4399,3.9277,0;12.759,16.3551,0;11.9942,15.7108,0;11.2294,15.0665,0;10.4646,14.4222,0;9.6999,13.7779,0;8.9351,13.1337,0;8.1703,12.4894,0;7.4055,11.8451,0;6.6408,11.2008,0;5.876,10.5565,0;5.1112,9.9122,0;4.3464,9.2679,0;3.5816,8.6236,0;2.8169,7.9793,0;1.2873,6.6907,0;-.2422,5.4021,0;.5225,6.0464,0;2.4915,6.3976,0;-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;-2.4161,4.8783,0;1.1668,5.2816,0;-1.1275,3.3488,0;2.0521,7.335,0;-1.007,4.7578,0;-1.7718,4.1135,0;5.7929,-3.5699,0;7.1175,-2.4539,0;7.4036,-5.4818,0;4.8445,-1.1,0;8.7283,-4.3659,0;6.1691,.016,0;9.6767,-6.8358,0;3.8961,1.37,0;11.0013,-5.7198,0;5.2207,2.4859,0;-.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;11.7374,-8.0417,0;12.5022,-7.3974,0;12.442,-8.102,0;13.9664,18.0261,0;14.6107,17.2613,0;14.6709,17.9659,0;6.547,-4.569,0;7.3118,-3.9247,0;5.5986,-2.0991,0;6.3634,-1.4548,0;8.8201,-5.923,0;9.5849,-5.2787,0;4.6502,.3708,0;5.415,1.0151,0;11.0931,-7.277,0;11.8579,-6.6327,0;3.7018,2.8407,0;4.4666,3.485,0;3.178,5.0146,0;2.4132,4.3703,0;13.8459,16.617,0;13.2016,17.3818,0;3.0575,3.6055,0;3.8223,4.2498,0;13.0811,15.9727,0;12.4368,16.7375,0;12.3163,15.3284,0;11.6721,16.0932,0;11.5516,14.6841,0;10.9073,15.4489,0;10.7868,14.0398,0;10.1425,14.8046,0;10.022,13.3956,0;9.3777,14.1603,0;9.2572,12.7513,0;8.6129,13.516,0;8.4925,12.107,0;7.8482,12.8717,0;7.7277,11.4627,0;7.0834,12.2275,0;6.9629,10.8184,0;6.3186,11.5832,0;6.1981,10.1741,0;5.5538,10.9389,0;5.4333,9.5298,0;4.7891,10.2946,0;4.6686,8.8855,0;4.0243,9.6503,0;3.9038,8.2412,0;3.2595,9.006,0;3.139,7.5969,0;2.4947,8.3617,0;.9652,7.0731,0;1.6095,6.3083,0;.0799,5.0197,0;-.5644,5.7845,0;.2004,6.4288,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;-2.9083,4.7905,0;
DuplicatesChEBI188233_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188233_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188233_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188233_s0.sdf