CompChem-Database: details for selected entry

ChEBI189911_s0_p0 (104026)

FormulaC51H88NO8P
MW874.23
InChIKeyOMJHXRCURSUQPC-FMJYLHAENA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms149
Number_Heavy_Atoms61
Number_Rings0
Number_Bonds148
Rotat_Bonds47
Unbranched_Chain23
Chiral_Centers1
ONatoms9
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors3
OpenEye_HB_Acceptors4
Lipinski_HB_Donors2
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP13.91
logP15.09
PSA144.19
MR261.226
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-467.19021
PM7_Total_Energy_ev-10179.59827
PM7_Electronic_Energy_ev-151471.08404
PM7_Dipole_Debye2.8161
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.277
PM7_LUMO_Energy_ev-0.53
PM7_COSMO_Area_square_ang790.49
PM7_COSMO_Volue_cubic_ang1289.61
PM7_Electron_Affinity_ev0.53
PM7_Ionization_Energy_ev9.277
PM7_Energy_Gap_ev8.747
PM7_Global_Hardness_ev4.3735
PM7_Global_Softness_ev0.22864982279638732
PM7_Chemical_Potential_ev-4.9035
PM7_Electronigativity_ev4.9035
PM7_Back_Donation_Energy_ev-1.093375
PM7_Electrophilicity_ev2.7488638676117527
OPENEYE_Name[(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxy-ethyl] (~{Z})-tetracos-15-enoate
SMILESC(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCC=CCCCCCCCC
Canonical_SMILESCCCCCCCC/C=CCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCCN)O)COC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC
InChI1/C51H88NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-44-51(54)60-49(48-59-61(55,56)58-46-45-52)47-57-50(53)43-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,25,27,31,33,37,39,49H,3-5,7,9-11,13,15-16,21-24,26,28-30,32,34-36,38,40-48,52H2,1-2H3,(H,55,56)/f/h55H
InChI_3D1S/C51H88NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-44-51(54)60-49(48-59-61(55,56)58-46-45-52)47-57-50(53)43-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,25,27,31,33,37,39,49H,3-5,7,9-11,13,15-16,21-24,26,28-30,32,34-36,38,40-48,52H2,1-2H3,(H,55,56)/b8-6-,14-12-,19-17-,20-18-,27-25-,33-31-,39-37-/t49-/m1/s1
AuxInfo1/1/N:18,17,30,24,34,11,38,9,39,22,35,7,31,5,26,20,13,3,14,1,27,19,32,36,2,40,4,42,21,44,6,46,8,45,23,43,10,41,12,37,25,33,28,29,47,48,49,50,51,15,16,52,53,54,55,56,57,59,60,58,61/E:(55,56)/F:18,17,30,24,34,11,38,9,39,22,35,7,31,5,26,20,13,3,14,1,27,19,32,36,2,40,4,42,21,44,6,46,8,45,23,43,10,41,12,37,25,33,28,29,47,48,49,50,51,15,16,52,53,54,56,55,57,59,60,58,61/rA:149cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;w13;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s17;s12;s13;s14;s15s25;s16;s18;s26;s27;s29;s30;s31;s32;s33;s34;s35s38;s36;s37;s40;s41;s42;s43;s44s45;;s47;;;s49s50;s47;d15;d16;;;s15s49;s16s51;s48;s50;d55s56s59s60;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;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;s52;s52;s56;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-2.5,-.866,0;-3,3.4641,0;-3,-1.7321,0;-4,3.4641,0;-5,-1.7321,0;-5,5.1962,0;-5.5,-2.5981,0;-6,5.1962,0;-5,24.6603,0;-5.866,24.1603,0;-7.5,7.7942,0;-5.866,10.1603,0;-4.5,-4.3301,0;-5,32.6603,0;-.5,.866,0;-1.5,-.866,0;-2.5,2.5981,0;-4,-1.7321,0;-4.5,4.3301,0;-5,-3.4641,0;-6.5,6.0622,0;-5,25.6603,0;-5.866,23.1603,0;-7,6.9282,0;-5.866,11.1603,0;-5,31.6603,0;-5,26.6603,0;-5.866,22.1603,0;-5.866,12.1603,0;-5,30.6603,0;-5,27.6603,0;-5.866,21.1603,0;-5.866,13.1603,0;-5,29.6603,0;-5,28.6603,0;-5.866,20.1603,0;-5.866,14.1603,0;-5.866,19.1603,0;-5.866,15.1603,0;-5.866,18.1603,0;-5.866,16.1603,0;-5.866,17.1603,0;-2,11.6603,0;-2,10.6603,0;-6,8.6603,0;-4,8.6603,0;-5,8.6603,0;-2,12.6603,0;-8.5,7.7942,0;-6.732,9.6603,0;-1,8.6603,0;-2,7.6603,0;-7,8.6603,0;-5,9.6603,0;-2,9.6603,0;-3,8.6603,0;-2,8.6603,0;.5,0,0;-.75,2.1651,0;-.25,-1.299,0;-2.25,1.299,0;-2.75,-.433,0;-2.75,3.8971,0;-2.75,-2.1651,0;-4.25,3.0311,0;-5.25,-1.299,0;-4.75,5.6292,0;-6,-2.5981,0;-6.25,4.7631,0;-4.567,24.4103,0;-6.299,24.4103,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;-5.5,32.6603,0;-4.5,32.6603,0;-5,33.1603,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-2.067,2.8481,0;-2.933,2.3481,0;-4,-1.2321,0;-4,-2.2321,0;-4.933,4.0801,0;-4.067,4.5801,0;-4.567,-3.2141,0;-5.433,-3.7141,0;-6.067,6.3122,0;-6.933,5.8122,0;-5.5,25.6603,0;-4.5,25.6603,0;-5.366,23.1603,0;-6.366,23.1603,0;-7.433,6.6782,0;-6.567,7.1782,0;-6.366,11.1603,0;-5.366,11.1603,0;-4.5,31.6603,0;-5.5,31.6603,0;-5.5,26.6603,0;-4.5,26.6603,0;-5.366,22.1603,0;-6.366,22.1603,0;-6.366,12.1603,0;-5.366,12.1603,0;-4.5,30.6603,0;-5.5,30.6603,0;-5.5,27.6603,0;-4.5,27.6603,0;-5.366,21.1603,0;-6.366,21.1603,0;-6.366,13.1603,0;-5.366,13.1603,0;-4.5,29.6603,0;-5.5,29.6603,0;-5.5,28.6603,0;-4.5,28.6603,0;-5.366,20.1603,0;-6.366,20.1603,0;-6.366,14.1603,0;-5.366,14.1603,0;-5.366,19.1603,0;-6.366,19.1603,0;-6.366,15.1603,0;-5.366,15.1603,0;-5.366,18.1603,0;-6.366,18.1603,0;-6.366,16.1603,0;-5.366,16.1603,0;-5.366,17.1603,0;-6.366,17.1603,0;-2.5,11.6603,0;-1.5,11.6603,0;-1.5,10.6603,0;-2.5,10.6603,0;-6,8.1603,0;-6,9.1603,0;-4,9.1603,0;-4,8.1603,0;-5,8.1603,0;-2.433,12.9103,0;-1.567,12.9103,0;-1.567,7.4103,0;
DuplicatesChEBI189911_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189911_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189911_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189911_s0_p0.sdf