CompChem-Database: details for selected entry

ChEBI186540_s0 (101063)

FormulaC54H104NO8P
MW926.39
InChIKeyFBOGNPYUFRBIPX-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms169
Number_Heavy_Atoms64
Number_Rings0
Number_Bonds168
Rotat_Bonds53
Unbranched_Chain22
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-561.75179
PM7_Total_Energy_ev-10766.46755
PM7_Electronic_Energy_ev-162730.18164
PM7_Dipole_Debye19.05311
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.147
PM7_LUMO_Energy_ev-0.79
PM7_COSMO_Area_square_ang939.12
PM7_COSMO_Volue_cubic_ang1363.37
PM7_Electron_Affinity_ev0.79
PM7_Ionization_Energy_ev8.147
PM7_Energy_Gap_ev7.357
PM7_Global_Hardness_ev3.6785
PM7_Global_Softness_ev0.27184993883376374
PM7_Chemical_Potential_ev-4.4685
PM7_Electronigativity_ev4.4685
PM7_Back_Donation_Energy_ev-0.919625
PM7_Electrophilicity_ev2.714080773413076
OPENEYE_Name[(2~{R})-2,3-bis[[(~{Z})-tricos-9-enoyl]oxy]propyl] 2-(trimethylammonio)ethyl phosphate
SMILESC(=CCCCCCCCCCCCCC)CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCCCCCCCCCCC)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI1/C54H104NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-53(56)60-50-52(51-62-64(58,59)61-49-48-55(3,4)5)63-54(57)47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h30-33,52H,6-29,34-51H2,1-5H3
InChI_3D1S/C54H104NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-53(56)60-50-52(51-62-64(58,59)61-49-48-55(3,4)5)63-54(57)47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h30-33,52H,6-29,34-51H2,1-5H3/p+1/b32-30-,33-31-/t52-/m1/s1
AuxInfo1/0/N:7,8,9,10,11,18,19,26,27,34,35,40,41,44,45,48,49,46,47,42,43,38,39,30,31,22,23,14,15,3,4,1,2,12,13,20,21,28,29,36,37,32,33,24,25,16,17,50,51,52,53,54,5,6,55,57,58,56,59,60,62,63,61,64/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;s28s32;s29s33;s30;s31;s34;s35;s38;s39;s40;s41;s42;s43;s44s46;s45s47;;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:;-13.7942,3.1603,0;-.5,-.866,0;-14.6603,3.6603,0;-4,6.9282,0;-6.866,7.1603,0;6,-12.1244,0;-14.6603,16.6603,0;-10,15.5885,0;-8.634,15.2224,0;-10.366,14.2224,0;-.5,.866,0;-12.9282,3.6603,0;0,-1.7321,0;-14.6603,4.6603,0;-3.5,6.0622,0;-7.732,6.6603,0;5.5,-11.2583,0;-14.6603,15.6603,0;-1,1.7321,0;-12.0622,4.1603,0;.5,-2.5981,0;-14.6603,5.6603,0;-3,5.1962,0;-8.5981,6.1603,0;5,-10.3923,0;-14.6603,14.6603,0;-1.5,2.5981,0;-11.1962,4.6603,0;1,-3.4641,0;-14.6603,6.6603,0;-2.5,4.3301,0;-9.4641,5.6603,0;4.5,-9.5263,0;-14.6603,13.6603,0;-2,3.4641,0;-10.3301,5.1603,0;1.5,-4.3301,0;-14.6603,7.6603,0;4,-8.6603,0;-14.6603,12.6603,0;2,-5.1962,0;-14.6603,8.6603,0;3.5,-7.7942,0;-14.6603,11.6603,0;2.5,-6.0622,0;-14.6603,9.6603,0;3,-6.9282,0;-14.6603,10.6603,0;-9,13.8564,0;-8.5,12.9904,0;-5.5,7.7942,0;-6.5,9.5263,0;-6,8.6603,0;-9.5,14.7224,0;-8.366,10.7583,0;-3.5,7.7942,0;-6,6.6603,0;-6.634,11.7583,0;-5,6.9282,0;-6.866,8.1603,0;-8,12.1244,0;-7,10.3923,0;-7.5,11.2583,0;.5,0,0;-13.7942,2.6603,0;-1,-.866,0;-15.0933,3.4103,0;5.567,-12.3744,0;6.433,-11.8744,0;6.25,-12.5574,0;-14.1603,16.6603,0;-15.1603,16.6603,0;-14.6603,17.1603,0;-10.433,15.3385,0;-9.567,15.8385,0;-10.25,16.0215,0;-8.884,15.6554,0;-8.384,14.7894,0;-8.201,15.4724,0;-10.116,13.7894,0;-10.616,14.6554,0;-10.799,13.9724,0;-.067,1.116,0;-.933,.616,0;-13.1782,4.0933,0;-12.6782,3.2272,0;-.433,-1.9821,0;.433,-1.4821,0;-14.1603,4.6603,0;-15.1603,4.6603,0;-3.067,6.3122,0;-3.933,5.8122,0;-7.482,6.2272,0;-7.982,7.0933,0;5.933,-11.0083,0;5.067,-11.5083,0;-15.1603,15.6603,0;-14.1603,15.6603,0;-1.433,1.4821,0;-.567,1.9821,0;-12.3122,4.5933,0;-11.8122,3.7272,0;.067,-2.8481,0;.933,-2.3481,0;-14.1603,5.6603,0;-15.1603,5.6603,0;-2.567,5.4462,0;-3.433,4.9462,0;-8.3481,5.7272,0;-8.8481,6.5933,0;5.433,-10.1423,0;4.567,-10.6423,0;-15.1603,14.6603,0;-14.1603,14.6603,0;-1.933,2.3481,0;-1.067,2.8481,0;-11.4462,5.0933,0;-10.9462,4.2272,0;.567,-3.7141,0;1.433,-3.2141,0;-14.1603,6.6603,0;-15.1603,6.6603,0;-2.067,4.5801,0;-2.933,4.0801,0;-9.2141,5.2272,0;-9.7141,6.0933,0;4.933,-9.2763,0;4.067,-9.7763,0;-15.1603,13.6603,0;-14.1603,13.6603,0;-2.433,3.2141,0;-1.567,3.7141,0;-10.5801,5.5933,0;-10.0801,4.7272,0;1.067,-4.5801,0;1.933,-4.0801,0;-14.1603,7.6603,0;-15.1603,7.6603,0;4.433,-8.4103,0;3.567,-8.9103,0;-15.1603,12.6603,0;-14.1603,12.6603,0;1.567,-5.4462,0;2.433,-4.9462,0;-14.1603,8.6603,0;-15.1603,8.6603,0;3.933,-7.5442,0;3.067,-8.0442,0;-15.1603,11.6603,0;-14.1603,11.6603,0;2.067,-6.3122,0;2.933,-5.8122,0;-14.1603,9.6603,0;-15.1603,9.6603,0;3.433,-6.6782,0;2.567,-7.1782,0;-15.1603,10.6603,0;-14.1603,10.6603,0;-9.433,13.6064,0;-8.567,14.1064,0;-8.067,13.2404,0;-8.933,12.7404,0;-5.067,8.0442,0;-5.933,7.5442,0;-6.933,9.2763,0;-6.067,9.7763,0;-5.567,8.9103,0;
DuplicatesChEBI186540_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186540_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186540_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186540_s0.sdf