CompChem-Database: details for selected entry

ChEBI184792_s0_p0 (99485)

FormulaC44H88NO8P
MW790.15
InChIKeyQMQYOGKCHWYPAC-GVPZZKQMNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms142
Number_Heavy_Atoms54
Number_Rings0
Number_Bonds141
Rotat_Bonds47
Unbranched_Chain23
Chiral_Centers1
ONatoms9
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors2
OpenEye_HB_Acceptors4
Lipinski_HB_Donors2
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP15.85
logP13.4885
PSA130.2
MR230.989
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-594.29549
PM7_Total_Energy_ev-9324.04764
PM7_Electronic_Energy_ev-123995.9692
PM7_Dipole_Debye2.4171
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.271
PM7_LUMO_Energy_ev-0.564
PM7_COSMO_Area_square_ang802.56
PM7_COSMO_Volue_cubic_ang1160.41
PM7_Electron_Affinity_ev0.564
PM7_Ionization_Energy_ev9.271
PM7_Energy_Gap_ev8.707
PM7_Global_Hardness_ev4.3535
PM7_Global_Softness_ev0.22970024118525326
PM7_Chemical_Potential_ev-4.9175
PM7_Electronigativity_ev4.9175
PM7_Back_Donation_Energy_ev-1.088375
PM7_Electrophilicity_ev2.777283363960032
OPENEYE_Name[(2~{S})-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-tetradecanoyloxy-propyl] tetracosanoate
SMILESC(=O)(CCCCCCCCCCCCCCCCCCCCCCC)OCC(COP(=O)(O)OCCNC)OC(=O)CCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCCCC)CO[P@](=O)(OCCNC)O
InChI1/C44H88NO8P/c1-4-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-27-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45-3)53-44(47)37-35-33-31-29-26-15-13-11-9-7-5-2/h42,45H,4-41H2,1-3H3,(H,48,49)/f/h48H
InChI_3D1S/C44H88NO8P/c1-4-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-27-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45-3)53-44(47)37-35-33-31-29-26-15-13-11-9-7-5-2/h42,45H,4-41H2,1-3H3,(H,48,49)/t42-/m0/s1
AuxInfo1/1/N:4,3,5,9,8,13,12,17,16,21,20,25,24,29,28,31,33,35,37,39,38,36,34,32,30,27,26,22,23,18,19,14,15,10,11,6,7,40,41,42,43,44,1,2,45,46,47,48,49,50,52,53,51,54/E:(48,49)/F:4,3,5,9,8,13,12,17,16,21,20,25,24,29,28,31,33,35,37,39,38,36,34,32,30,27,26,22,23,18,19,14,15,10,11,6,7,40,41,42,43,44,1,2,45,46,47,49,48,50,52,53,51,54/rA:142cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s3;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24s27;s25;s26;s29;s30;s31;s32;s33;s34;s35;s36;s37s38;;s40;;;s42s43;s5s40;d1;d2;;;s1s42;s2s44;s41;s43;d48s49s52s53;s3;s3;s3;s4;s4;s4;s5;s5;s5;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;s45;s49;/rC:;-1.2321,2.5981,0;-12.4904,9.0981,0;14.4545,-12.9641,0;-1.4641,8.1962,0;-.5,-.866,0;-2.0981,3.0981,0;-11.6244,8.5981,0;13.5884,-12.4641,0;-1,-1.7321,0;-2.9641,3.5981,0;-10.7583,8.0981,0;12.7224,-11.9641,0;-1.5,-2.5981,0;-3.8301,4.0981,0;-9.8923,7.5981,0;11.8564,-11.4641,0;-2,-3.4641,0;-4.6962,4.5981,0;-9.0263,7.0981,0;10.9904,-10.9641,0;-1.134,-3.9641,0;-5.5622,5.0981,0;-8.1603,6.5981,0;10.1243,-10.4641,0;-.268,-4.4641,0;-6.4282,5.5981,0;-7.2942,6.0981,0;9.2583,-9.9641,0;.5981,-4.9641,0;8.3923,-9.4641,0;1.4641,-5.4641,0;7.5263,-8.9641,0;2.3301,-5.9641,0;6.6602,-8.4641,0;3.1961,-6.4641,0;5.7942,-7.9641,0;4.0622,-6.9641,0;4.9282,-7.4641,0;-.5981,6.6962,0;.268,6.1962,0;0,1.7321,0;1,3.4641,0;.5,2.5981,0;-1.4641,7.1962,0;1,0,0;-1.2321,1.5981,0;2.5,6.0622,0;2.866,4.6962,0;-.5,.866,0;-.366,3.0981,0;1.134,5.6962,0;1.5,4.3301,0;2,5.1962,0;-12.7404,8.6651,0;-12.2404,9.5311,0;-12.9234,9.3481,0;14.7045,-12.5311,0;14.2045,-13.3971,0;14.8875,-13.2141,0;-.9641,8.1962,0;-1.9641,8.1962,0;-1.4641,8.6962,0;-.067,-1.116,0;-.933,-.616,0;-2.3481,2.6651,0;-1.8481,3.5311,0;-11.3744,9.0311,0;-11.8744,8.1651,0;13.3384,-12.8971,0;13.8384,-12.0311,0;-.567,-1.9821,0;-1.433,-1.4821,0;-3.2141,3.1651,0;-2.7141,4.0311,0;-10.5083,8.5311,0;-11.0083,7.6651,0;12.4724,-12.3971,0;12.9724,-11.5311,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-4.0801,3.6651,0;-3.5801,4.5311,0;-9.6423,8.0311,0;-10.1423,7.1651,0;11.6064,-11.8971,0;12.1064,-11.0311,0;-2.433,-3.2141,0;-2.25,-3.8971,0;-4.9462,4.1651,0;-4.4462,5.0311,0;-8.7763,7.5311,0;-9.2763,6.6651,0;10.7404,-11.3971,0;11.2404,-10.5311,0;-.884,-3.5311,0;-1.384,-4.3971,0;-5.8122,4.6651,0;-5.3122,5.5311,0;-7.9103,7.0311,0;-8.4103,6.1651,0;9.8743,-10.8971,0;10.3743,-10.0311,0;-.018,-4.0311,0;-.518,-4.8971,0;-6.6782,5.1651,0;-6.1782,6.0311,0;-7.0442,6.5311,0;-7.5442,5.6651,0;9.0083,-10.3971,0;9.5083,-9.5311,0;.8481,-4.5311,0;.3481,-5.3971,0;8.1423,-9.8971,0;8.6423,-9.0311,0;1.7141,-5.0311,0;1.2141,-5.8971,0;7.2763,-9.3971,0;7.7763,-8.5311,0;2.5801,-5.5311,0;2.0801,-6.3971,0;6.4102,-8.8971,0;6.9102,-8.0311,0;3.4461,-6.0311,0;2.9461,-6.8971,0;5.5442,-8.3971,0;6.0442,-7.5311,0;4.3122,-6.5311,0;3.8122,-7.3971,0;4.6782,-7.8971,0;5.1782,-7.0311,0;-.8481,6.2631,0;-.3481,7.1292,0;.518,6.6292,0;.018,5.7631,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;.933,2.3481,0;-1.8971,6.9462,0;3.299,4.9462,0;
DuplicatesChEBI184792_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184792_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184792_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184792_s0_p0.sdf