CompChem-Database: details for selected entry

ChEBI184591_s0 (99291)

FormulaC54H106NO8P
MW928.41
InChIKeyYVOMCNAZZLQFGN-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms171
Number_Heavy_Atoms64
Number_Rings0
Number_Bonds170
Rotat_Bonds54
Unbranched_Chain23
Chiral_Centers1
ONatoms9
HB_Donor1
HB_Acceptor4
OpenEye_HB_Donors0
OpenEye_HB_Acceptors4
Lipinski_HB_Donors0
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP18.61
logP16.4812
PSA118.17
MR278.158
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-590.27577
PM7_Total_Energy_ev-10794.24014
PM7_Electronic_Energy_ev-161641.76495
PM7_Dipole_Debye19.41024
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.192
PM7_LUMO_Energy_ev-0.711
PM7_COSMO_Area_square_ang894.26
PM7_COSMO_Volue_cubic_ang1355.12
PM7_Electron_Affinity_ev0.711
PM7_Ionization_Energy_ev8.192
PM7_Energy_Gap_ev7.481
PM7_Global_Hardness_ev3.7405
PM7_Global_Softness_ev0.26734393797620637
PM7_Chemical_Potential_ev-4.4515
PM7_Electronigativity_ev4.4515
PM7_Back_Donation_Energy_ev-0.935125
PM7_Electrophilicity_ev2.648823987434835
OPENEYE_Name[(2~{R})-3-docosanoyloxy-2-[(~{Z})-tetracos-15-enoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILESC(=CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCC/C=CCCCCCCCC)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI1/C54H106NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-27-29-31-33-35-37-39-41-43-45-47-54(57)63-52(51-62-64(58,59)61-49-48-55(3,4)5)50-60-53(56)46-44-42-40-38-36-34-32-30-28-25-23-21-19-17-15-13-11-9-7-2/h20,22,52H,6-19,21,23-51H2,1-5H3
InChI_3D1S/C54H106NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-27-29-31-33-35-37-39-41-43-45-47-54(57)63-52(51-62-64(58,59)61-49-48-55(3,4)5)50-60-53(56)46-44-42-40-38-36-34-32-30-28-25-23-21-19-17-15-13-11-9-7-2/h20,22,52H,6-19,21,23-51H2,1-5H3/p+1/b22-20-/t52-/m1/s1
AuxInfo1/0/N:5,6,7,8,9,14,15,20,21,26,27,28,32,22,36,16,40,10,43,1,45,2,47,11,49,17,23,48,29,46,33,44,37,42,41,38,39,34,35,30,31,24,25,18,19,12,13,50,51,52,53,54,3,4,55,57,58,56,59,60,62,63,61,64/E:(3,4,5)(58,59)/CRV:55+1,58-1/rA:170cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;;;s1;s2;s3;s4;s5;s6;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22s26;s23;s24;s25;s27;s29;s30;s31;s32;s33;s34;s35;s36;s37s39;s38;s40;s42;s43;s44;s45;s46;s47s48;;s50;;;s52s53;s7s8s9s50;;d3;d4;;s3s52;s4s54;s51;s53;s56d59s62s63;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;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;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;/rC:;-.5,-.866,0;6.2679,-15.8564,0;6.5,-12.9904,0;-4,6.9282,0;15.4019,-33.6769,0;14.9282,-9.8564,0;13.5622,-9.4904,0;14.5622,-11.2224,0;-.5,.866,0;0,-1.7321,0;5.4019,-16.3564,0;6,-12.1244,0;-3.5,6.0622,0;14.9019,-32.8109,0;-1,1.7321,0;.5,-2.5981,0;5.9019,-17.2224,0;5.5,-11.2583,0;-3,5.1962,0;14.4019,-31.9449,0;-1.5,2.5981,0;1,-3.4641,0;6.4019,-18.0885,0;5,-10.3923,0;-2.5,4.3301,0;13.9019,-31.0789,0;-2,3.4641,0;1.5,-4.3301,0;6.9019,-18.9545,0;4.5,-9.5263,0;13.4019,-30.2128,0;2,-5.1962,0;7.4019,-19.8205,0;4,-8.6603,0;12.9019,-29.3468,0;2.5,-6.0622,0;7.9019,-20.6865,0;3.5,-7.7942,0;12.4019,-28.4808,0;3,-6.9282,0;8.4019,-21.5526,0;11.9019,-27.6147,0;8.9019,-22.4186,0;11.4019,-26.7487,0;9.4019,-23.2846,0;10.9019,-25.8827,0;9.9019,-24.1506,0;10.4019,-25.0167,0;13.1961,-10.8564,0;12.3301,-11.3564,0;7.134,-14.3564,0;8.866,-13.3564,0;8,-13.8564,0;14.0622,-10.3564,0;10.0981,-11.4904,0;7.134,-16.3564,0;6,-13.8564,0;11.0981,-13.2224,0;6.2679,-14.8564,0;7.5,-12.9904,0;11.4641,-11.8564,0;9.732,-12.8564,0;10.5981,-12.3564,0;.5,0,0;-1,-.866,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;15.8349,-33.4269,0;14.9689,-33.9269,0;15.6519,-34.1099,0;15.1782,-10.2894,0;14.6782,-9.4234,0;15.3612,-9.6064,0;13.9952,-9.2404,0;13.1292,-9.7404,0;13.3122,-9.0574,0;14.1292,-11.4724,0;14.9952,-10.9724,0;14.8122,-11.6555,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;4.9689,-16.6064,0;5.1519,-15.9234,0;5.567,-12.3744,0;6.433,-11.8744,0;-3.067,6.3122,0;-3.933,5.8122,0;14.4689,-33.0609,0;15.3349,-32.5609,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;6.3349,-16.9724,0;5.4689,-17.4724,0;5.067,-11.5083,0;5.933,-11.0083,0;-2.567,5.4462,0;-3.433,4.9462,0;13.9689,-32.1949,0;14.8349,-31.6949,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;6.8349,-17.8385,0;5.9689,-18.3385,0;4.567,-10.6423,0;5.433,-10.1423,0;-2.067,4.5801,0;-2.933,4.0801,0;13.4689,-31.3289,0;14.3349,-30.8289,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;7.3349,-18.7045,0;6.4689,-19.2045,0;4.067,-9.7763,0;4.933,-9.2763,0;12.9689,-30.4628,0;13.8349,-29.9628,0;2.433,-4.9462,0;1.567,-5.4462,0;7.8349,-19.5705,0;6.9689,-20.0705,0;3.567,-8.9103,0;4.433,-8.4103,0;12.4689,-29.5968,0;13.3349,-29.0968,0;2.933,-5.8122,0;2.067,-6.3122,0;8.3349,-20.4365,0;7.4689,-20.9365,0;3.067,-8.0442,0;3.933,-7.5442,0;11.9689,-28.7308,0;12.8349,-28.2308,0;3.433,-6.6782,0;2.567,-7.1782,0;8.8349,-21.3026,0;7.9689,-21.8026,0;11.4689,-27.8647,0;12.3349,-27.3647,0;9.3349,-22.1686,0;8.4689,-22.6686,0;10.9689,-26.9987,0;11.8349,-26.4987,0;9.8349,-23.0346,0;8.9689,-23.5346,0;10.4689,-26.1327,0;11.3349,-25.6327,0;10.3349,-23.9006,0;9.4689,-24.4006,0;9.9689,-25.2667,0;10.8349,-24.7667,0;13.4461,-11.2894,0;12.9461,-10.4234,0;12.5801,-11.7894,0;12.0801,-10.9234,0;7.384,-14.7894,0;6.884,-13.9234,0;8.616,-12.9234,0;9.116,-13.7894,0;8.25,-14.2894,0;
DuplicatesChEBI184591_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184591_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184591_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184591_s0.sdf