CompChem-Database: details for selected entry

ChEBI185417_s0 (100046)

FormulaC54H96NO8P
MW918.33
InChIKeyYPSRXBOUINOZKN-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms161
Number_Heavy_Atoms64
Number_Rings0
Number_Bonds160
Rotat_Bonds49
Unbranched_Chain23
Chiral_Centers1
ONatoms9
HB_Donor1
HB_Acceptor4
OpenEye_HB_Donors0
OpenEye_HB_Acceptors4
Lipinski_HB_Donors0
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP14.93
logP15.3612
PSA118.17
MR275.788
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-456.76254
PM7_Total_Energy_ev-10655.17349
PM7_Electronic_Energy_ev-152035.56074
PM7_Dipole_Debye21.76203
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-7.749
PM7_LUMO_Energy_ev-1.265
PM7_COSMO_Area_square_ang884.64
PM7_COSMO_Volue_cubic_ang1364.37
PM7_Electron_Affinity_ev1.265
PM7_Ionization_Energy_ev7.749
PM7_Energy_Gap_ev6.484
PM7_Global_Hardness_ev3.242
PM7_Global_Softness_ev0.30845157310302285
PM7_Chemical_Potential_ev-4.507
PM7_Electronigativity_ev4.507
PM7_Back_Donation_Energy_ev-0.8105
PM7_Electrophilicity_ev3.132795959284392
OPENEYE_Name[(2~{R})-3-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-docosa-4,7,10,13,16-pentaenoyl]oxy-2-[(~{Z})-tetracos-15-enoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILESC(=CCC=CCC=CCCCCC)CC=CCC=CCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC=CCCCCCCCC
Canonical_SMILESCCCCCCCC/C=CCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)COC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CCCCCC
InChI1/C54H96NO8P/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/h15,17,20-23,28,30,34,36,40,42,52H,6-14,16,18-19,24-27,29,31-33,35,37-39,41,43-51H2,1-5H3
InChI_3D1S/C54H96NO8P/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/h15,17,20-23,28,30,34,36,40,42,52H,6-14,16,18-19,24-27,29,31-33,35,37-39,41,43-51H2,1-5H3/p+1/b17-15-,22-20-,23-21-,30-28-,36-34-,42-40-/t52-/m1/s1
AuxInfo1/0/N:16,15,17,18,19,31,30,37,36,41,32,42,25,38,10,33,8,26,23,11,6,12,4,27,21,34,39,2,43,1,45,20,47,3,49,5,48,22,46,7,44,9,40,24,35,28,29,50,51,52,53,54,13,14,55,57,58,56,59,60,62,63,61,64/E:(3,4,5)(58,59)/CRV:55+1,58-1/rA:160cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;w11;;;;;;;;s1s3;s2s4;s5s7;s6s8;s9;s10;s11;s12;s13s24;s14;s15;s16;s25;s26;s27;s29;s30s32;s31;s33;s34;s35;s37;s38s41;s39;s40;s43;s44;s45;s46;s47s48;;s50;;;s52s53;s17s18s19s50;;d13;d14;;s13s52;s14s54;s51;s53;s56d59s62s63;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;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;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;1.5,2.5981,0;1,-5.1962,0;2,3.4641,0;2,-5.1962,0;7.5,-13.4019,0;6.634,-12.9019,0;5,3.4641,0;6.634,1.0981,0;4.5,-9.5263,0;7.5,-21.4019,0;15.5,2.5981,0;14.5,3.5981,0;14.5,1.5981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;.5,-4.3301,0;3,3.4641,0;2.5,-6.0622,0;7.5,-14.4019,0;6.634,-11.9019,0;4,3.4641,0;6.634,.0981,0;4,-8.6603,0;7.5,-20.4019,0;3,-6.9282,0;7.5,-15.4019,0;6.634,-10.9019,0;6.634,-.9019,0;3.5,-7.7942,0;7.5,-19.4019,0;7.5,-16.4019,0;6.634,-9.9019,0;6.634,-1.9019,0;7.5,-18.4019,0;7.5,-17.4019,0;6.634,-8.9019,0;6.634,-2.9019,0;6.634,-7.9019,0;6.634,-3.9019,0;6.634,-6.9019,0;6.634,-4.9019,0;6.634,-5.9019,0;13.5,2.5981,0;12.5,2.5981,0;6.5,2.5981,0;8.5,2.5981,0;7.5,2.5981,0;14.5,2.5981,0;10.5,1.5981,0;5.5,4.3301,0;5.7679,1.5981,0;10.5,3.5981,0;5.5,2.5981,0;7.5,1.5981,0;11.5,2.5981,0;9.5,2.5981,0;10.5,2.5981,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;-.75,3.0311,0;-.5,-3.4641,0;1.75,2.1651,0;.75,-5.6292,0;1.75,3.8971,0;2.25,-4.7631,0;7.933,-13.1519,0;6.201,-13.1519,0;4.067,-9.7763,0;4.933,-9.2763,0;4.75,-9.9593,0;7,-21.4019,0;8,-21.4019,0;7.5,-21.9019,0;15.5,2.0981,0;15.5,3.0981,0;16,2.5981,0;15,3.5981,0;14,3.5981,0;14.5,4.0981,0;14,1.5981,0;15,1.5981,0;14.5,1.0981,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;.067,-4.5801,0;.933,-4.0801,0;3,3.9641,0;3,2.9641,0;2.067,-6.3122,0;2.933,-5.8122,0;7,-14.4019,0;8,-14.4019,0;7.134,-11.9019,0;6.134,-11.9019,0;4,3.9641,0;4,2.9641,0;6.134,.0981,0;7.134,.0981,0;4.433,-8.4103,0;3.567,-8.9103,0;8,-20.4019,0;7,-20.4019,0;2.567,-7.1782,0;3.433,-6.6782,0;7,-15.4019,0;8,-15.4019,0;7.134,-10.9019,0;6.134,-10.9019,0;6.134,-.9019,0;7.134,-.9019,0;3.933,-7.5442,0;3.067,-8.0442,0;8,-19.4019,0;7,-19.4019,0;7,-16.4019,0;8,-16.4019,0;7.134,-9.9019,0;6.134,-9.9019,0;6.134,-1.9019,0;7.134,-1.9019,0;8,-18.4019,0;7,-18.4019,0;7,-17.4019,0;8,-17.4019,0;7.134,-8.9019,0;6.134,-8.9019,0;6.134,-2.9019,0;7.134,-2.9019,0;7.134,-7.9019,0;6.134,-7.9019,0;6.134,-3.9019,0;7.134,-3.9019,0;7.134,-6.9019,0;6.134,-6.9019,0;6.134,-4.9019,0;7.134,-4.9019,0;7.134,-5.9019,0;6.134,-5.9019,0;13.5,2.0981,0;13.5,3.0981,0;12.5,3.0981,0;12.5,2.0981,0;6.5,3.0981,0;6.5,2.0981,0;8.5,2.0981,0;8.5,3.0981,0;7.5,3.0981,0;
DuplicatesChEBI185417_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185417_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185417_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185417_s0.sdf