CompChem-Database: details for selected entry

ChEBI180853_s0_p7 (96633)

FormulaC53H98NO8P
MW908.33
InChIKeySPCIZUPTDNCNBO-MSPQJVJNNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms162
Number_Heavy_Atoms63
Number_Rings0
Number_Bonds161
Rotat_Bonds51
Unbranched_Chain23
Chiral_Centers1
ONatoms9
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors1
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP16.49
logP14.2475
PSA122.61
MR273.708
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-529.95263
PM7_Total_Energy_ev-10561.72012
PM7_Electronic_Energy_ev-162482.58779
PM7_Dipole_Debye11.31149
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.989
PM7_LUMO_Energy_ev0.243
PM7_COSMO_Area_square_ang848.48
PM7_COSMO_Volue_cubic_ang1341.58
PM7_Electron_Affinity_ev-0.243
PM7_Ionization_Energy_ev8.989
PM7_Energy_Gap_ev9.232
PM7_Global_Hardness_ev4.616
PM7_Global_Softness_ev0.21663778162911612
PM7_Chemical_Potential_ev-4.373
PM7_Electronigativity_ev4.373
PM7_Back_Donation_Energy_ev-1.154
PM7_Electrophilicity_ev2.071396122183709
OPENEYE_Name2-(dimethylammonio)ethyl [(2~{S})-3-[(7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoyl]oxy-2-tetracosanoyloxy-propyl] phosphate
SMILESC(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)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)CCCCC/C=CC/C=CC/C=CC/C=CCCCCC
InChI1/C53H98NO8P/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/h14,16,20,22,27,29,33,35,51H,5-13,15,17-19,21,23-26,28,30-32,34,36-50H2,1-4H3,(H,57,58)/f/h54H
InChI_3D1S/C53H98NO8P/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/h14,16,20,22,27,29,33,35,51H,5-13,15,17-19,21,23-26,28,30-32,34,36-50H2,1-4H3,(H,57,58)/p+1/b16-14-,22-20-,29-27-,35-33-/t51-/m0/s1
AuxInfo1/1/N:12,11,13,14,23,22,29,28,32,24,34,18,36,7,38,5,40,16,42,3,44,1,46,15,48,47,2,45,4,43,17,41,6,39,8,37,19,35,25,33,30,31,26,27,20,21,49,50,51,52,53,9,10,54,55,56,57,58,59,61,62,60,63/E:(3,4)(57,58)/F:m/E:m/rA:161cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s12;s18;s19;s20;s21;s22s24;s23;s25s26;s27;s29;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46s47;;s49;;;s51s52;s13s14s49;d9;d10;;;s9s51;s10s53;s50;s52;d57s58s61s62;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;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:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-3,-1.7321,0;2,1.7321,0;8,1.732,0;11.366,1.0981,0;-.5,-6.0622,0;11.366,-21.9019,0;17.5,1.5981,0;18.5,2.5981,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-2.5,-2.5981,0;3,1.7321,0;7,1.732,0;11.366,.0981,0;-1,-5.1962,0;11.366,-20.9019,0;-2,-3.4641,0;4,1.7321,0;6,1.732,0;11.366,-.9019,0;-1.5,-4.3301,0;11.366,-19.9019,0;5,1.732,0;11.366,-1.9019,0;11.366,-18.9019,0;11.366,-2.9019,0;11.366,-17.9019,0;11.366,-3.9019,0;11.366,-16.9019,0;11.366,-4.9019,0;11.366,-15.9019,0;11.366,-5.9019,0;11.366,-14.9019,0;11.366,-6.9019,0;11.366,-13.9019,0;11.366,-7.9019,0;11.366,-12.9019,0;11.366,-8.9019,0;11.366,-11.9019,0;11.366,-9.9019,0;11.366,-10.9019,0;16.5,2.5981,0;15.5,2.5981,0;9.5,2.5981,0;11.5,2.5981,0;10.5,2.5981,0;17.5,2.5981,0;8.5,.866,0;12.232,1.5981,0;13.5,1.5981,0;13.5,3.5981,0;8.5,2.5981,0;10.5,1.5981,0;14.5,2.5981,0;12.5,2.5981,0;13.5,2.5981,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,3.0311,0;-3.5,-1.7321,0;1.75,1.299,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;11.866,-21.9019,0;10.866,-21.9019,0;11.366,-22.4019,0;17,1.5981,0;18,1.5981,0;17.5,1.0981,0;18.5,2.0981,0;18.5,3.0981,0;19,2.5981,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,3.0981,0;.5,2.0981,0;-2.067,-2.3481,0;-2.933,-2.8481,0;3,2.2321,0;3,1.2321,0;7,1.232,0;7,2.232,0;11.866,.0981,0;10.866,.0981,0;-1.433,-5.4462,0;-.567,-4.9462,0;10.866,-20.9019,0;11.866,-20.9019,0;-1.567,-3.2141,0;-2.433,-3.7141,0;4,2.2321,0;4,1.2321,0;6,1.232,0;6,2.232,0;11.866,-.9019,0;10.866,-.9019,0;-1.933,-4.5801,0;-1.067,-4.0801,0;10.866,-19.9019,0;11.866,-19.9019,0;5,2.232,0;5,1.232,0;11.866,-1.9019,0;10.866,-1.9019,0;10.866,-18.9019,0;11.866,-18.9019,0;11.866,-2.9019,0;10.866,-2.9019,0;10.866,-17.9019,0;11.866,-17.9019,0;11.866,-3.9019,0;10.866,-3.9019,0;10.866,-16.9019,0;11.866,-16.9019,0;11.866,-4.9019,0;10.866,-4.9019,0;10.866,-15.9019,0;11.866,-15.9019,0;11.866,-5.9019,0;10.866,-5.9019,0;10.866,-14.9019,0;11.866,-14.9019,0;11.866,-6.9019,0;10.866,-6.9019,0;10.866,-13.9019,0;11.866,-13.9019,0;11.866,-7.9019,0;10.866,-7.9019,0;10.866,-12.9019,0;11.866,-12.9019,0;11.866,-8.9019,0;10.866,-8.9019,0;10.866,-11.9019,0;11.866,-11.9019,0;11.866,-9.9019,0;10.866,-9.9019,0;10.866,-10.9019,0;11.866,-10.9019,0;16.5,2.0981,0;16.5,3.0981,0;15.5,3.0981,0;15.5,2.0981,0;9.5,2.0981,0;9.5,3.0981,0;11.5,2.0981,0;11.5,3.0981,0;10.5,3.0981,0;17.5,3.0981,0;
DuplicatesChEBI180853_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180853_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180853_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180853_s0_p7.sdf