CompChem-Database: details for selected entry

ChEBI191370_s0 (105199)

FormulaC45H80O13P
MW860.09
InChIKeyULRXGRJFRFBBDW-PRCNXTSZNA-M
Entry_Date2023-11-01
Net_Charge-1
Number_Atoms140
Number_Heavy_Atoms59
Number_Rings1
Number_Bonds140
Rotat_Bonds45
Unbranched_Chain17
Chiral_Centers5
ONatoms13
HB_Donor6
HB_Acceptor9
OpenEye_HB_Donors5
OpenEye_HB_Acceptors9
Lipinski_HB_Donors5
Lipinski_HB_Acceptors13
Lipinski_Violations3
XLogP30
XLogP8.81
logP8.6127
PSA219.32
MR235.267
ABS0.11
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-799.86141
PM7_Total_Energy_ev-10629.84978
PM7_Electronic_Energy_ev-144506.95214
PM7_Dipole_Debye24.18749
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-6.064
PM7_LUMO_Energy_ev2.368
PM7_COSMO_Area_square_ang770.21
PM7_COSMO_Volue_cubic_ang1174.32
PM7_Electron_Affinity_ev-2.368
PM7_Ionization_Energy_ev6.064
PM7_Energy_Gap_ev8.432
PM7_Global_Hardness_ev4.216
PM7_Global_Softness_ev0.23719165085388993
PM7_Chemical_Potential_ev-1.848
PM7_Electronigativity_ev1.848
PM7_Back_Donation_Energy_ev-1.054
PM7_Electrophilicity_ev0.4050170777988615
OPENEYE_Name[(2~{R})-3-octadecanoyloxy-2-[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]oxy-propyl] [(2~{R},3~{S},5~{R},6~{R})-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
SMILESC(=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OC1C(C(C(C(C1O)O)O)O)O)CC=CCC
Canonical_SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/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/C45H81O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,37,40-45,48-52H,3-5,7,9-11,13,15-17,19,21-36H2,1-2H3,(H,53,54)/p-1/fC45H80O13P/q-1
InChI_3D1S/C45H81O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,37,40-45,48-52H,3-5,7,9-11,13,15-17,19,21-36H2,1-2H3,(H,53,54)/b8-6-,14-12-,20-18-/t37-,40-,41-,42+,43-,44-,45-/m1/s1
AuxInfo1/1/N:16,15,23,19,27,5,31,3,34,17,36,1,38,2,40,18,42,4,41,6,39,20,37,24,35,28,33,32,29,30,25,26,21,22,43,44,45,7,8,9,10,11,12,13,14,47,48,50,51,52,53,54,46,49,55,58,56,57,59/E:(41,42)(43,44)(49,50)(51,52)(53,54)/F:m/E:m/rA:139cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;s9;s9;s10;s11;s12s13;;;s1s3;s2s4;s5s15;s6;s7;s8;s16;s20;s21;s22;s23;s24;s25;s26;s27;s28s30;s29;s31;s33;s34;s35;s36;s37;s38;s39;s40s41;;;s43s44;;d7;d8;;s9;s10;s11;s12;s13;s7s43;s8s45;s14;s44;s46d49s57s58;s1;s2;s3;s4;s5;s6;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;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;s50;s51;s52;s53;s54;/rC:6.413,13.7992,0;5.4727,14.1394,0;6.7642,11.8303,0;3.9431,12.8508,0;7.7046,11.4901,0;3.0027,13.191,0;-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;8.0557,9.5212,0;-16.9307,20.7631,0;6.5886,12.8148,0;4.7079,13.4951,0;7.8801,10.5057,0;2.238,12.5467,0;-6.622,8.5266,0;-2.3507,8.6809,0;-16.2864,19.9983,0;1.4732,11.9024,0;-7.2663,9.2914,0;-1.5859,9.3252,0;-15.6421,19.2335,0;.7084,11.2581,0;-7.9106,10.0562,0;-.8212,9.9695,0;-14.9978,18.4688,0;-.0564,10.6138,0;-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;6.7954,14.1214,0;5.3849,14.6316,0;6.3818,11.5082,0;4.0309,12.3586,0;8.0869,11.8123,0;2.9149,13.6832,0;-.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;7.5635,9.4334,0;8.548,9.609,0;8.1435,9.029,0;-17.3131,20.4409,0;-16.5483,21.0852,0;-17.2529,21.1455,0;6.0964,12.727,0;7.0808,12.9026,0;5.03,13.1127,0;4.3857,13.8775,0;7.3879,10.4179,0;8.3724,10.5935,0;2.5601,12.1643,0;1.9158,12.9291,0;-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;1.7953,11.52,0;1.151,12.2848,0;-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;1.0305,10.8757,0;.3863,11.6405,0;-8.293,9.734,0;-7.5282,10.3783,0;-1.1433,10.3519,0;-.499,9.5871,0;-14.6154,18.7909,0;-15.3802,18.1466,0;.2658,10.2314,0;-.3785,10.9962,0;-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;
DuplicatesChEBI191370_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191370_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191370_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191370_s0.sdf