CompChem-Database: details for selected entry

ChEBI185093 (99759)

FormulaC49H91O8P
MW839.23
InChIKeyOZDSINYEWRGYNE-RMSXYIAVNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms149
Number_Heavy_Atoms58
Number_Rings0
Number_Bonds148
Rotat_Bonds49
Unbranched_Chain23
Chiral_Centers1
ONatoms8
HB_Donor2
HB_Acceptor5
OpenEye_HB_Donors2
OpenEye_HB_Acceptors3
Lipinski_HB_Donors2
Lipinski_HB_Acceptors8
Lipinski_Violations2
XLogP30
XLogP16.79
logP15.3027
PSA129.17
MR250.877
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-581.91456
PM7_Total_Energy_ev-9791.99878
PM7_Electronic_Energy_ev-143437.56446
PM7_Dipole_Debye2.40831
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.485
PM7_LUMO_Energy_ev-0.4
PM7_COSMO_Area_square_ang778.12
PM7_COSMO_Volue_cubic_ang1254.75
PM7_Electron_Affinity_ev0.4
PM7_Ionization_Energy_ev9.485
PM7_Energy_Gap_ev9.085
PM7_Global_Hardness_ev4.5425
PM7_Global_Softness_ev0.2201430930104568
PM7_Chemical_Potential_ev-4.9425
PM7_Electronigativity_ev4.9425
PM7_Back_Donation_Energy_ev-1.135625
PM7_Electrophilicity_ev2.6888614474408365
OPENEYE_Name[(1~{R})-1-[[(13~{Z},16~{Z})-docosa-13,16-dienoyl]oxymethyl]-2-phosphonooxy-ethyl] (~{Z})-tetracos-15-enoate
SMILESC(=CCCCCC)CC=CCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCC=CCCCCCCCC
Canonical_SMILESCCCCCCCC/C=CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=CC/C=CCCCCC)COP(=O)(O)O
InChI1/C49H91O8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-44-49(51)57-47(46-56-58(52,53)54)45-55-48(50)43-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,47H,3-11,13,15-16,21-46H2,1-2H3,(H2,52,53,54)/f/h52-53H
InChI_3D1S/C49H91O8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-44-49(51)57-47(46-56-58(52,53)54)45-55-48(50)43-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,47H,3-11,13,15-16,21-46H2,1-2H3,(H2,52,53,54)/b14-12-,19-17-,20-18-/t47-/m1/s1
AuxInfo1/1/N:10,9,19,18,27,26,33,20,35,12,29,3,22,1,14,11,5,2,6,4,15,13,23,30,21,36,28,40,34,44,39,46,43,45,41,42,37,38,31,32,24,25,16,17,47,48,49,7,8,50,51,52,53,54,55,57,56,58/E:(52,53,54)/F:10,9,19,18,27,26,33,20,35,12,29,3,22,1,14,11,5,2,6,4,15,13,23,30,21,36,28,40,34,44,39,46,43,45,41,42,37,38,31,32,24,25,16,17,47,48,49,7,8,50,51,53,54,52,55,57,56,58/E:(52,53)/rA:149cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;s1s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18s20;s19;s21;s22;s23;s24;s25;s27;s28;s29s33;s30;s31;s32;s34;s36;s37;s38;s39s41;s40;s42;s44s45;;;s47s48;d7;d8;;;;s7s47;s8s49;s48;d52s53s54s57;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;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;s53;s54;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-5.5,28.9904,0;-6.366,28.4904,0;-8,12.1244,0;-6.366,14.4904,0;2,-5.1962,0;-5.5,36.9904,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;-5.5,29.9904,0;-6.366,27.4904,0;-7.5,11.2583,0;-6.366,15.4904,0;1.5,-4.3301,0;-5.5,35.9904,0;.5,-2.5981,0;-3,3.4641,0;-5.5,30.9904,0;-6.366,26.4904,0;-7,10.3923,0;-6.366,16.4904,0;1,-3.4641,0;-5.5,34.9904,0;-3.5,4.3301,0;-5.5,31.9904,0;-6.366,25.4904,0;-6.5,9.5263,0;-6.366,17.4904,0;-5.5,33.9904,0;-4,5.1962,0;-5.5,32.9904,0;-6.366,24.4904,0;-6,8.6603,0;-6.366,18.4904,0;-4.5,6.0622,0;-6.366,23.4904,0;-5.5,7.7942,0;-6.366,19.4904,0;-5,6.9282,0;-6.366,22.4904,0;-6.366,20.4904,0;-6.366,21.4904,0;-6.5,12.9904,0;-4.5,12.9904,0;-5.5,12.9904,0;-9,12.1244,0;-7.2321,13.9904,0;-1.5,12.9904,0;-2.5,11.9904,0;-2.5,13.9904,0;-7.5,12.9904,0;-5.5,13.9904,0;-3.5,12.9904,0;-2.5,12.9904,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,1.299,0;-5.067,28.7404,0;-6.799,28.7404,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-6,36.9904,0;-5,36.9904,0;-5.5,37.4904,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,2.8481,0;-2.933,2.3481,0;-6,29.9904,0;-5,29.9904,0;-5.866,27.4904,0;-6.866,27.4904,0;-7.933,11.0083,0;-7.067,11.5083,0;-6.866,15.4904,0;-5.866,15.4904,0;1.933,-4.0801,0;1.067,-4.5801,0;-5,35.9904,0;-6,35.9904,0;.067,-2.8481,0;.933,-2.3481,0;-2.567,3.7141,0;-3.433,3.2141,0;-6,30.9904,0;-5,30.9904,0;-5.866,26.4904,0;-6.866,26.4904,0;-7.433,10.1423,0;-6.567,10.6423,0;-6.866,16.4904,0;-5.866,16.4904,0;1.433,-3.2141,0;.567,-3.7141,0;-5,34.9904,0;-6,34.9904,0;-3.067,4.5801,0;-3.933,4.0801,0;-6,31.9904,0;-5,31.9904,0;-5.866,25.4904,0;-6.866,25.4904,0;-6.933,9.2763,0;-6.067,9.7763,0;-6.866,17.4904,0;-5.866,17.4904,0;-5,33.9904,0;-6,33.9904,0;-3.567,5.4462,0;-4.433,4.9462,0;-6,32.9904,0;-5,32.9904,0;-5.866,24.4904,0;-6.866,24.4904,0;-6.433,8.4103,0;-5.567,8.9103,0;-6.866,18.4904,0;-5.866,18.4904,0;-4.067,6.3122,0;-4.933,5.8122,0;-5.866,23.4904,0;-6.866,23.4904,0;-5.933,7.5442,0;-5.067,8.0442,0;-6.866,19.4904,0;-5.866,19.4904,0;-4.567,7.1782,0;-5.433,6.6782,0;-5.866,22.4904,0;-6.866,22.4904,0;-6.866,20.4904,0;-5.866,20.4904,0;-5.866,21.4904,0;-6.866,21.4904,0;-6.5,12.4904,0;-6.5,13.4904,0;-4.5,13.4904,0;-4.5,12.4904,0;-5.5,12.4904,0;-2.067,11.7404,0;-2.933,14.2404,0;
DuplicatesChEBI185093
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185093.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185093.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185093.sdf