CompChem-Database: details for selected entry

ChEBI184686_s0_p7 (99381)

FormulaC53H106NO8P
MW916.4
InChIKeyUIMLITFKIXAPEO-MSPQJVJNNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms170
Number_Heavy_Atoms63
Number_Rings0
Number_Bonds169
Rotat_Bonds55
Unbranched_Chain23
Chiral_Centers1
ONatoms9
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors1
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP19.52
logP15.1435
PSA122.61
MR275.604
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-623.70923
PM7_Total_Energy_ev-10672.68768
PM7_Electronic_Energy_ev-160328.73375
PM7_Dipole_Debye12.28625
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.825
PM7_LUMO_Energy_ev0.254
PM7_COSMO_Area_square_ang929.24
PM7_COSMO_Volue_cubic_ang1380.45
PM7_Electron_Affinity_ev-0.254
PM7_Ionization_Energy_ev8.825
PM7_Energy_Gap_ev9.079
PM7_Global_Hardness_ev4.5395
PM7_Global_Softness_ev0.22028857803722876
PM7_Chemical_Potential_ev-4.2855
PM7_Electronigativity_ev4.2855
PM7_Back_Donation_Energy_ev-1.134875
PM7_Electrophilicity_ev2.022856068950325
OPENEYE_Name2-(dimethylammonio)ethyl [(2~{S})-3-docosanoyloxy-2-tetracosanoyloxy-propyl] phosphate
SMILESC(=O)(CCCCCCCCCCCCCCCCCCCCC)OCC(COP(=O)([O-])OCC[NH+](C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO[P@](=O)(OCC[NH+](C)C)O)COC(=O)CCCCCCCCCCCCCCCCCCCCC
InChI1/C53H106NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-42-44-46-53(56)62-51(50-61-63(57,58)60-48-47-54(3)4)49-59-52(55)45-43-41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-2/h51H,5-50H2,1-4H3,(H,57,58)/f/h54H
InChI_3D1S/C53H106NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-42-44-46-53(56)62-51(50-61-63(57,58)60-48-47-54(3)4)49-59-52(55)45-43-41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-2/h51H,5-50H2,1-4H3,(H,57,58)/p+1/t51-/m0/s1
AuxInfo1/1/N:4,3,5,6,10,9,14,13,18,17,22,21,26,25,30,29,34,33,38,37,42,41,46,45,48,47,43,44,39,40,35,36,31,32,27,28,23,24,19,20,15,16,11,12,7,8,49,50,51,52,53,1,2,54,55,56,57,58,59,61,62,60,63/E:(3,4)(57,58)/F:m/E:m/rA:169cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41s43;s42;s44;s46s47;;s49;;;s51s52;s5s6s49;d1;d2;;;s1s51;s2s53;s50;s52;d57s58s61s62;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;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;s54;/rC:;2.2321,2.5981,0;15.4545,-11.2321,0;22.1506,-8.9019,0;4.866,8.1603,0;4.5,9.5263,0;-.5,-.866,0;3.0981,2.0981,0;14.5884,-10.7321,0;21.2846,-8.4019,0;-1,-1.7321,0;3.9641,1.5981,0;13.7224,-10.2321,0;20.4186,-7.9019,0;-.134,-2.2321,0;4.8301,1.0981,0;12.8564,-9.7321,0;19.5526,-7.4019,0;.7321,-2.7321,0;5.6962,.5981,0;11.9904,-9.2321,0;18.6865,-6.9019,0;1.5981,-3.2321,0;6.5622,.0981,0;11.1243,-8.7321,0;17.8205,-6.4019,0;2.4641,-3.7321,0;7.4282,-.4019,0;10.2583,-8.2321,0;16.9545,-5.9019,0;3.3301,-4.2321,0;8.2942,-.9019,0;9.3923,-7.7321,0;16.0885,-5.4019,0;4.1962,-4.7321,0;9.1603,-1.4019,0;8.5263,-7.2321,0;15.2224,-4.9019,0;5.0622,-5.2321,0;10.0263,-1.9019,0;7.6603,-6.7321,0;14.3564,-4.4019,0;5.9282,-5.7321,0;10.8923,-2.4019,0;6.7942,-6.2321,0;13.4904,-3.9019,0;11.7583,-2.9019,0;12.6244,-3.4019,0;3.5,7.7942,0;3,6.9282,0;0,1.7321,0;1,3.4641,0;.5,2.5981,0;4,8.6603,0;1,0,0;2.2321,3.5981,0;2.866,4.6962,0;1.134,5.6962,0;-.5,.866,0;1.366,2.0981,0;2.5,6.0622,0;1.5,4.3301,0;2,5.1962,0;15.7045,-10.799,0;15.2045,-11.6651,0;15.8875,-11.4821,0;22.4006,-8.4689,0;21.9006,-9.3349,0;22.5836,-9.1519,0;4.616,7.7272,0;5.116,8.5933,0;5.299,7.9103,0;4.933,9.2763,0;4.067,9.7763,0;4.75,9.9593,0;-.067,-1.116,0;-.933,-.616,0;3.3481,2.5311,0;2.8481,1.6651,0;14.3384,-11.1651,0;14.8384,-10.299,0;21.0346,-8.8349,0;21.5346,-7.9689,0;-1.433,-1.4821,0;-1.25,-2.1651,0;4.2141,2.0311,0;3.7141,1.1651,0;13.4724,-10.6651,0;13.9724,-9.799,0;20.1686,-8.3349,0;20.6686,-7.4689,0;.116,-1.799,0;-.384,-2.6651,0;5.0801,1.5311,0;4.5801,.6651,0;12.6064,-10.1651,0;13.1064,-9.299,0;19.3026,-7.8349,0;19.8026,-6.9689,0;.9821,-2.299,0;.4821,-3.1651,0;5.9462,1.0311,0;5.4462,.1651,0;11.7404,-9.6651,0;12.2404,-8.799,0;18.4365,-7.3349,0;18.9365,-6.4689,0;1.8481,-2.799,0;1.3481,-3.6651,0;6.8122,.5311,0;6.3122,-.3349,0;10.8743,-9.1651,0;11.3743,-8.299,0;17.5705,-6.8349,0;18.0705,-5.9689,0;2.7141,-3.299,0;2.2141,-4.1651,0;7.6782,.0311,0;7.1782,-.8349,0;10.0083,-8.6651,0;10.5083,-7.799,0;16.7045,-6.3349,0;17.2045,-5.4689,0;3.5801,-3.799,0;3.0801,-4.6651,0;8.5442,-.4689,0;8.0442,-1.3349,0;9.1423,-8.1651,0;9.6423,-7.299,0;15.8385,-5.8349,0;16.3385,-4.9689,0;4.4462,-4.299,0;3.9462,-5.1651,0;9.4103,-.9689,0;8.9103,-1.8349,0;8.2763,-7.6651,0;8.7763,-6.799,0;14.9724,-5.3349,0;15.4724,-4.4689,0;5.3122,-4.799,0;4.8122,-5.6651,0;10.2763,-1.4689,0;9.7763,-2.3349,0;7.4102,-7.1651,0;7.9103,-6.299,0;14.1064,-4.8349,0;14.6064,-3.9689,0;6.1782,-5.299,0;5.6782,-6.1651,0;11.1423,-1.9689,0;10.6423,-2.8349,0;6.5442,-6.6651,0;7.0442,-5.799,0;13.2404,-4.3349,0;13.7404,-3.4689,0;12.0083,-2.4689,0;11.5083,-3.3349,0;12.3744,-3.8349,0;12.8744,-2.9689,0;3.933,7.5442,0;3.067,8.0442,0;3.433,6.6782,0;2.567,7.1782,0;.433,1.4821,0;-.433,1.9821,0;1.433,3.2141,0;.567,3.7141,0;.067,2.8481,0;3.567,8.9103,0;
DuplicatesChEBI184686_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184686_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184686_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184686_s0_p7.sdf