CompChem-Database: details for selected entry

ChEBI184708_s0_p0 (99405)

FormulaC55H106NO8P
MW940.42
InChIKeyRNMLBNWGHWFCFX-GGCBXABMNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms171
Number_Heavy_Atoms65
Number_Rings0
Number_Bonds170
Rotat_Bonds55
Unbranched_Chain23
Chiral_Centers1
ONatoms9
HB_Donor1
HB_Acceptor4
OpenEye_HB_Donors1
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP19.04
logP16.8928
PSA121.41
MR283.012
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-604.15607
PM7_Total_Energy_ev-10918.06582
PM7_Electronic_Energy_ev-159819.30536
PM7_Dipole_Debye5.07684
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.005
PM7_LUMO_Energy_ev-0.339
PM7_COSMO_Area_square_ang961.42
PM7_COSMO_Volue_cubic_ang1399.34
PM7_Electron_Affinity_ev0.339
PM7_Ionization_Energy_ev9.005
PM7_Energy_Gap_ev8.666
PM7_Global_Hardness_ev4.333
PM7_Global_Softness_ev0.23078698361412417
PM7_Chemical_Potential_ev-4.672
PM7_Electronigativity_ev4.672
PM7_Back_Donation_Energy_ev-1.08325
PM7_Electrophilicity_ev2.5187611354719595
OPENEYE_Name[(2~{S})-3-[2-(dimethylamino)ethoxy-hydroxy-phosphoryl]oxy-2-[(~{Z})-tetracos-15-enoyl]oxy-propyl] (~{Z})-tetracos-15-enoate
SMILESC(=CCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)CCCCCCCC
Canonical_SMILESCCCCCCCC/C=CCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCCCC/C=CCCCCCCCC)CO[P@](=O)(OCCN(C)C)O
InChI1/C55H106NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-54(57)61-51-53(52-63-65(59,60)62-50-49-56(3)4)64-55(58)48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,53H,5-18,23-52H2,1-4H3,(H,59,60)/f/h59H
InChI_3D1S/C55H106NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-54(57)61-51-53(52-63-65(59,60)62-50-49-56(3)4)64-55(58)48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,53H,5-18,23-52H2,1-4H3,(H,59,60)/b21-19-,22-20-/t53-/m0/s1
AuxInfo1/1/N:7,8,9,10,17,18,25,26,33,34,35,36,27,28,19,20,11,12,1,2,3,4,13,14,21,22,29,30,37,38,41,42,45,46,49,50,47,48,43,44,39,40,31,32,23,24,15,16,51,52,53,54,55,5,6,56,57,58,59,60,61,63,64,62,65/E:(3,4)(59,60)/F:7,8,9,10,17,18,25,26,33,34,35,36,27,28,19,20,11,12,1,2,3,4,13,14,21,22,29,30,37,38,41,42,45,46,49,50,47,48,43,44,39,40,31,32,23,24,15,16,51,52,53,54,55,5,6,56,57,58,60,59,61,63,64,62,65/E:(3,4)/rA:171cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27s33;s28s34;s29;s30;s31;s32;s37;s38;s39;s40;s41;s42;s43;s44;s45s47;s46s48;;s51;;;s53s54;s9s10s51;d5;d6;;;s5s53;s6s55;s52;s54;d59s60s63s64;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;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;s54;s55;s60;/rC:;22.3564,-6.7224,0;-.5,-.866,0;21.4904,-6.2224,0;6.5,-12.9904,0;9.366,-13.2224,0;-4,6.9282,0;22.3564,-14.7224,0;13.4641,-14.3205,0;14.3301,-15.8205,0;-.5,.866,0;22.3564,-7.7224,0;0,-1.7321,0;20.6244,-6.7224,0;6,-12.1244,0;10.232,-12.7224,0;-3.5,6.0622,0;22.3564,-13.7224,0;-1,1.7321,0;22.3564,-8.7224,0;.5,-2.5981,0;19.7583,-7.2224,0;5.5,-11.2583,0;11.0981,-12.2224,0;-3,5.1962,0;22.3564,-12.7224,0;-1.5,2.5981,0;22.3564,-9.7224,0;1,-3.4641,0;18.8923,-7.7224,0;5,-10.3923,0;11.9641,-11.7224,0;-2.5,4.3301,0;22.3564,-11.7224,0;-2,3.4641,0;22.3564,-10.7224,0;1.5,-4.3301,0;18.0263,-8.2224,0;4.5,-9.5263,0;12.8301,-11.2224,0;2,-5.1962,0;17.1603,-8.7224,0;4,-8.6603,0;13.6961,-10.7224,0;2.5,-6.0622,0;16.2942,-9.2224,0;3.5,-7.7942,0;14.5622,-10.2224,0;3,-6.9282,0;15.4282,-9.7224,0;12.5981,-15.8205,0;11.732,-16.3205,0;8,-13.8564,0;9,-15.5885,0;8.5,-14.7224,0;13.4641,-15.3205,0;6,-13.8564,0;8.5,-12.7224,0;10.5,-18.1865,0;9.134,-17.8205,0;7.5,-12.9904,0;9.366,-14.2224,0;10.866,-16.8205,0;9.5,-16.4545,0;10,-17.3205,0;.5,0,0;22.7894,-6.4724,0;-1,-.866,0;21.4904,-5.7224,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;21.8564,-14.7224,0;22.8564,-14.7224,0;22.3564,-15.2224,0;12.9641,-14.3205,0;13.9641,-14.3205,0;13.4641,-13.8205,0;14.5801,-15.3875,0;14.0801,-16.2535,0;14.7631,-16.0705,0;-.933,.616,0;-.067,1.116,0;21.8564,-7.7224,0;22.8564,-7.7224,0;.433,-1.4821,0;-.433,-1.9821,0;20.8744,-7.1555,0;20.3744,-6.2894,0;5.567,-12.3744,0;6.433,-11.8744,0;9.982,-12.2894,0;10.482,-13.1555,0;-3.067,6.3122,0;-3.933,5.8122,0;22.8564,-13.7224,0;21.8564,-13.7224,0;-1.433,1.4821,0;-.567,1.9821,0;21.8564,-8.7224,0;22.8564,-8.7224,0;.933,-2.3481,0;.067,-2.8481,0;20.0083,-7.6555,0;19.5083,-6.7894,0;5.067,-11.5083,0;5.933,-11.0083,0;10.8481,-11.7894,0;11.3481,-12.6555,0;-2.567,5.4462,0;-3.433,4.9462,0;22.8564,-12.7224,0;21.8564,-12.7224,0;-1.933,2.3481,0;-1.067,2.8481,0;21.8564,-9.7224,0;22.8564,-9.7224,0;1.433,-3.2141,0;.567,-3.7141,0;19.1423,-8.1555,0;18.6423,-7.2894,0;4.567,-10.6423,0;5.433,-10.1423,0;11.7141,-11.2894,0;12.2141,-12.1555,0;-2.067,4.5801,0;-2.933,4.0801,0;22.8564,-11.7224,0;21.8564,-11.7224,0;-2.433,3.2141,0;-1.567,3.7141,0;21.8564,-10.7224,0;22.8564,-10.7224,0;1.933,-4.0801,0;1.067,-4.5801,0;18.2763,-8.6555,0;17.7763,-7.7894,0;4.067,-9.7763,0;4.933,-9.2763,0;12.5801,-10.7894,0;13.0801,-11.6555,0;2.433,-4.9462,0;1.567,-5.4462,0;17.4103,-9.1555,0;16.9103,-8.2894,0;3.567,-8.9103,0;4.433,-8.4103,0;13.4461,-10.2894,0;13.9461,-11.1555,0;2.933,-5.8122,0;2.067,-6.3122,0;16.5442,-9.6555,0;16.0442,-8.7894,0;3.067,-8.0442,0;3.933,-7.5442,0;14.3122,-9.7894,0;14.8122,-10.6555,0;3.433,-6.6782,0;2.567,-7.1782,0;15.6782,-10.1555,0;15.1782,-9.2894,0;12.3481,-15.3875,0;12.8481,-16.2535,0;11.982,-16.7535,0;11.482,-15.8875,0;7.567,-14.1064,0;8.433,-13.6064,0;9.433,-15.3385,0;8.567,-15.8385,0;8.067,-14.9724,0;9.134,-18.3205,0;
DuplicatesChEBI184708_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184708_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184708_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184708_s0_p0.sdf