CompChem-Database: details for selected entry

ChEBI184587_s0 (99288)

FormulaC54H104NO8P
MW926.39
InChIKeyVDIRTDRYUOVBQD-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms169
Number_Heavy_Atoms64
Number_Rings0
Number_Bonds168
Rotat_Bonds53
Unbranched_Chain23
Chiral_Centers1
ONatoms9
HB_Donor1
HB_Acceptor4
OpenEye_HB_Donors0
OpenEye_HB_Acceptors4
Lipinski_HB_Donors0
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP17.55
logP16.2572
PSA118.17
MR277.684
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-558.92952
PM7_Total_Energy_ev-10766.49138
PM7_Electronic_Energy_ev-150143.11237
PM7_Dipole_Debye19.31872
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.186
PM7_LUMO_Energy_ev-0.737
PM7_COSMO_Area_square_ang956.4
PM7_COSMO_Volue_cubic_ang1348.97
PM7_Electron_Affinity_ev0.737
PM7_Ionization_Energy_ev8.186
PM7_Energy_Gap_ev7.449
PM7_Global_Hardness_ev3.7245
PM7_Global_Softness_ev0.26849241508927374
PM7_Chemical_Potential_ev-4.4615
PM7_Electronigativity_ev4.4615
PM7_Back_Donation_Energy_ev-0.931125
PM7_Electrophilicity_ev2.672168378305813
OPENEYE_Name[(2~{R})-3-[(~{Z})-docos-13-enoyl]oxy-2-[(~{Z})-tetracos-15-enoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILESC(=CCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)CCCCCCCC
Canonical_SMILESCCCCCCCC/C=CCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)COC(=O)CCCCCCCCCCC/C=CCCCCCCCC
InChI1/C54H104NO8P/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/h20-23,52H,6-19,24-51H2,1-5H3
InChI_3D1S/C54H104NO8P/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/h20-23,52H,6-19,24-51H2,1-5H3/p+1/b22-20-,23-21-/t52-/m1/s1
AuxInfo1/0/N:8,7,9,10,11,19,18,27,26,35,34,37,36,29,28,21,20,13,12,2,1,4,3,15,14,23,31,22,39,30,43,38,47,42,49,46,48,44,45,40,41,32,33,24,25,16,17,50,51,52,53,54,5,6,55,57,58,56,59,60,62,63,61,64/E:(3,4,5)(58,59)/CRV:55+1,58-1/rA:168cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28s34;s29s35;s30;s31;s32;s33;s38;s39;s40;s41;s42s44;s43;s45;s47s48;;s50;;;s52s53;s9s10s11s50;;d5;d6;;s5s52;s6s54;s51;s53;s56d59s62s63;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;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:;-1.8923,-23.4545,0;-.5,-.866,0;-1.3923,-22.5885,0;-8.1603,-7.5981,0;-8.3923,-10.4641,0;-4,6.9282,0;-9.8923,-23.4545,0;-12.7224,-14.6962,0;-14.0885,-14.3301,0;-12.3564,-13.3301,0;-.5,.866,0;-2.8923,-23.4545,0;0,-1.7321,0;-1.8923,-21.7224,0;-7.2942,-7.0981,0;-7.8923,-11.3301,0;-3.5,6.0622,0;-8.8923,-23.4545,0;-1,1.7321,0;-3.8923,-23.4545,0;.5,-2.5981,0;-2.3923,-20.8564,0;-6.4282,-6.5981,0;-7.3923,-12.1961,0;-3,5.1962,0;-7.8923,-23.4545,0;-1.5,2.5981,0;-4.8923,-23.4545,0;-.366,-3.0981,0;-2.8923,-19.9904,0;-5.5622,-6.0981,0;-6.8923,-13.0622,0;-2.5,4.3301,0;-6.8923,-23.4545,0;-2,3.4641,0;-5.8923,-23.4545,0;-1.2321,-3.5981,0;-3.3923,-19.1244,0;-4.6962,-5.5981,0;-6.3923,-13.9282,0;-2.0981,-4.0981,0;-3.8923,-18.2583,0;-3.8301,-5.0981,0;-5.8923,-14.7942,0;-2.9641,-4.5981,0;-4.3923,-17.3923,0;-5.3923,-15.6603,0;-4.8923,-16.5263,0;-13.7224,-12.9641,0;-14.2224,-12.0981,0;-9.0263,-9.0981,0;-10.7583,-10.0981,0;-9.8923,-9.5981,0;-13.2224,-13.8301,0;-11.9904,-11.9641,0;-9.0263,-7.0981,0;-7.8923,-9.5981,0;-12.9904,-10.232,0;-8.1603,-8.5981,0;-9.3923,-10.4641,0;-13.3564,-11.5981,0;-11.6244,-10.5981,0;-12.4904,-11.0981,0;.5,0,0;-1.6423,-23.8875,0;-1,-.866,0;-.8923,-22.5885,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-9.8923,-22.9545,0;-9.8923,-23.9545,0;-10.3923,-23.4545,0;-12.2894,-14.4462,0;-13.1554,-14.9462,0;-12.4724,-15.1292,0;-13.8385,-14.7631,0;-14.3385,-13.8971,0;-14.5215,-14.5801,0;-12.6064,-12.8971,0;-12.1064,-13.7631,0;-11.9234,-13.0801,0;-.933,.616,0;-.067,1.116,0;-2.8923,-22.9545,0;-2.8923,-23.9545,0;.433,-1.4821,0;-.433,-1.9821,0;-2.3253,-21.9724,0;-1.4593,-21.4724,0;-7.5442,-6.6651,0;-7.0442,-7.5311,0;-7.4593,-11.0801,0;-8.3253,-11.5801,0;-3.067,6.3122,0;-3.933,5.8122,0;-8.8923,-23.9545,0;-8.8923,-22.9545,0;-1.433,1.4821,0;-.567,1.9821,0;-3.8923,-22.9545,0;-3.8923,-23.9545,0;.75,-3.0311,0;.933,-2.3481,0;-2.8253,-21.1064,0;-1.9593,-20.6064,0;-6.6782,-6.1651,0;-6.1782,-7.0311,0;-6.9593,-11.9461,0;-7.8253,-12.4461,0;-2.567,5.4462,0;-3.433,4.9462,0;-7.8923,-23.9545,0;-7.8923,-22.9545,0;-1.933,2.3481,0;-1.067,2.8481,0;-4.8923,-22.9545,0;-4.8923,-23.9545,0;-.116,-3.5311,0;-.616,-2.6651,0;-3.3253,-20.2404,0;-2.4593,-19.7404,0;-5.8122,-5.6651,0;-5.3122,-6.5311,0;-6.4593,-12.8122,0;-7.3253,-13.3122,0;-2.067,4.5801,0;-2.933,4.0801,0;-6.8923,-23.9545,0;-6.8923,-22.9545,0;-2.433,3.2141,0;-1.567,3.7141,0;-5.8923,-22.9545,0;-5.8923,-23.9545,0;-.9821,-4.0311,0;-1.4821,-3.1651,0;-3.8253,-19.3744,0;-2.9593,-18.8744,0;-4.9462,-5.1651,0;-4.4462,-6.0311,0;-5.9593,-13.6782,0;-6.8253,-14.1782,0;-1.8481,-4.5311,0;-2.3481,-3.6651,0;-4.3253,-18.5083,0;-3.4593,-18.0083,0;-4.0801,-4.6651,0;-3.5801,-5.5311,0;-5.4593,-14.5442,0;-6.3253,-15.0442,0;-2.7141,-5.0311,0;-3.2141,-4.1651,0;-4.8253,-17.6423,0;-3.9593,-17.1423,0;-4.9593,-15.4103,0;-5.8253,-15.9103,0;-5.3253,-16.7763,0;-4.4593,-16.2763,0;-13.2894,-12.7141,0;-14.1554,-13.2141,0;-14.4724,-11.6651,0;-14.6554,-12.3481,0;-9.2763,-8.6651,0;-8.7763,-9.5311,0;-10.5083,-10.5311,0;-11.0083,-9.6651,0;-10.1423,-9.1651,0;
DuplicatesChEBI184587_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184587_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184587_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184587_s0.sdf