CompChem-Database: details for selected entry

ChEBI180853_s0_p0 (96632)

FormulaC53H98NO8P
MW908.33
InChIKeySPCIZUPTDNCNBO-DWJIEDQXNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms161
Number_Heavy_Atoms63
Number_Rings0
Number_Bonds160
Rotat_Bonds51
Unbranched_Chain23
Chiral_Centers1
ONatoms9
HB_Donor1
HB_Acceptor4
OpenEye_HB_Donors1
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP17.16
logP15.6646
PSA121.41
MR272.45
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-547.61392
PM7_Total_Energy_ev-10562.46071
PM7_Electronic_Energy_ev-163568.68085
PM7_Dipole_Debye4.29911
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.027
PM7_LUMO_Energy_ev-0.356
PM7_COSMO_Area_square_ang820.93
PM7_COSMO_Volue_cubic_ang1332.87
PM7_Electron_Affinity_ev0.356
PM7_Ionization_Energy_ev9.027
PM7_Energy_Gap_ev8.671
PM7_Global_Hardness_ev4.3355
PM7_Global_Softness_ev0.23065390381732212
PM7_Chemical_Potential_ev-4.6915
PM7_Electronigativity_ev4.6915
PM7_Back_Donation_Energy_ev-1.083875
PM7_Electrophilicity_ev2.538366076577096
OPENEYE_Name[(1~{S})-1-[[2-(dimethylamino)ethoxy-hydroxy-phosphoryl]oxymethyl]-2-[(7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoyl]oxy-ethyl] tetracosanoate
SMILESC(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO[P@](=O)(OCCN(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/h57H
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)/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:12,11,13,14,23,22,29,28,32,24,34,18,36,7,38,5,40,16,42,3,44,1,46,15,48,47,2,45,4,43,17,41,6,39,8,37,19,35,25,33,30,31,26,27,20,21,49,50,51,52,53,9,10,54,55,56,58,57,59,61,62,60,63/E:(3,4)/rA:161cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s58;/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;2,3.4641,0;8,3.4641,0;9.634,5.8301,0;-.5,-6.0622,0;9.634,28.8301,0;12.634,8.8301,0;14.366,8.8301,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-2.5,-2.5981,0;3,3.4641,0;7,3.4641,0;9.634,6.8301,0;-1,-5.1962,0;9.634,27.8301,0;-2,-3.4641,0;4,3.4641,0;6,3.4641,0;9.634,7.8301,0;-1.5,-4.3301,0;9.634,26.8301,0;5,3.4641,0;9.634,8.8301,0;9.634,25.8301,0;9.634,9.8301,0;9.634,24.8301,0;9.634,10.8301,0;9.634,23.8301,0;9.634,11.8301,0;9.634,22.8301,0;9.634,12.8301,0;9.634,21.8301,0;9.634,13.8301,0;9.634,20.8301,0;9.634,14.8301,0;9.634,19.8301,0;9.634,15.8301,0;9.634,18.8301,0;9.634,16.8301,0;9.634,17.8301,0;13.5,7.3301,0;13.5,6.3301,0;9.5,4.3301,0;11.5,4.3301,0;10.5,4.3301,0;13.5,8.3301,0;8.5,2.5981,0;8.768,5.3301,0;14.5,4.3301,0;13.5,3.3301,0;8.5,4.3301,0;10.5,5.3301,0;13.5,5.3301,0;12.5,4.3301,0;13.5,4.3301,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;-3.5,-1.7321,0;1.75,3.8971,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;9.134,28.8301,0;10.134,28.8301,0;9.634,29.3301,0;12.384,8.3971,0;12.884,9.2631,0;12.201,9.0801,0;14.116,9.2631,0;14.616,8.3971,0;14.799,9.0801,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-2.067,-2.3481,0;-2.933,-2.8481,0;3,3.9641,0;3,2.9641,0;7,2.9641,0;7,3.9641,0;9.134,6.8301,0;10.134,6.8301,0;-1.433,-5.4462,0;-.567,-4.9462,0;10.134,27.8301,0;9.134,27.8301,0;-1.567,-3.2141,0;-2.433,-3.7141,0;4,3.9641,0;4,2.9641,0;6,2.9641,0;6,3.9641,0;9.134,7.8301,0;10.134,7.8301,0;-1.933,-4.5801,0;-1.067,-4.0801,0;10.134,26.8301,0;9.134,26.8301,0;5,3.9641,0;5,2.9641,0;9.134,8.8301,0;10.134,8.8301,0;10.134,25.8301,0;9.134,25.8301,0;9.134,9.8301,0;10.134,9.8301,0;10.134,24.8301,0;9.134,24.8301,0;9.134,10.8301,0;10.134,10.8301,0;10.134,23.8301,0;9.134,23.8301,0;9.134,11.8301,0;10.134,11.8301,0;10.134,22.8301,0;9.134,22.8301,0;9.134,12.8301,0;10.134,12.8301,0;10.134,21.8301,0;9.134,21.8301,0;9.134,13.8301,0;10.134,13.8301,0;10.134,20.8301,0;9.134,20.8301,0;9.134,14.8301,0;10.134,14.8301,0;10.134,19.8301,0;9.134,19.8301,0;9.134,15.8301,0;10.134,15.8301,0;10.134,18.8301,0;9.134,18.8301,0;9.134,16.8301,0;10.134,16.8301,0;10.134,17.8301,0;9.134,17.8301,0;13,7.3301,0;14,7.3301,0;14,6.3301,0;13,6.3301,0;9.5,3.8301,0;9.5,4.8301,0;11.5,4.8301,0;11.5,3.8301,0;10.5,3.8301,0;13.933,3.0801,0;
DuplicatesChEBI180853_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180853_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180853_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180853_s0_p0.sdf