CompChem-Database: details for selected entry

ChEBI184160_s0 (98888)

FormulaC48H84NO7P
MW818.17
InChIKeyFMBYBTSZVHUJMV-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms142
Number_Heavy_Atoms57
Number_Rings0
Number_Bonds141
Rotat_Bonds42
Unbranched_Chain21
Chiral_Centers1
ONatoms8
HB_Donor1
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors8
Lipinski_Violations2
XLogP30
XLogP12.37
logP13.6176
PSA101.1
MR246.272
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-365.1394
PM7_Total_Energy_ev-9459.32404
PM7_Electronic_Energy_ev-136262.53724
PM7_Dipole_Debye17.4562
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.017
PM7_LUMO_Energy_ev-0.643
PM7_COSMO_Area_square_ang760.15
PM7_COSMO_Volue_cubic_ang1213.69
PM7_Electron_Affinity_ev0.643
PM7_Ionization_Energy_ev8.017
PM7_Energy_Gap_ev7.374
PM7_Global_Hardness_ev3.687
PM7_Global_Softness_ev0.27122321670735017
PM7_Chemical_Potential_ev-4.33
PM7_Electronigativity_ev4.33
PM7_Back_Donation_Energy_ev-0.92175
PM7_Electrophilicity_ev2.5425684838622185
OPENEYE_Name[(2~{S})-3-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(~{Z})-octadec-1-enoxy]propyl] 2-(trimethylammonio)ethyl phosphate
SMILESC(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC=CCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCC/C=CO[C@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)COC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=C/C/C=CCC
InChI1/C48H84NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-48(50)54-45-47(46-56-57(51,52)55-44-42-49(3,4)5)53-43-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25-26,29,31,35,37,40,43,47H,6-7,9,11-13,15,17-19,21,23-24,27-28,30,32-34,36,38-39,41-42,44-46H2,1-5H3
InChI_3D1S/C48H84NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-48(50)54-45-47(46-56-57(51,52)55-44-42-49(3,4)5)53-43-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25-26,29,31,35,37,40,43,47H,6-7,9,11-13,15,17-19,21,23-24,27-28,30,32-34,36,38-39,41-42,44-46H2,1-5H3/p+1/b10-8-,16-14-,22-20-,26-25-,31-29-,37-35-,43-40-/t47-/m0/s1
AuxInfo1/0/N:16,17,18,19,20,26,30,11,32,9,34,24,36,7,38,5,40,22,42,3,43,1,41,21,2,4,23,39,6,37,8,35,25,33,10,31,12,28,27,13,29,44,14,45,46,47,48,15,49,51,50,52,53,54,55,56,57/E:(3,4,5)(51,52)/CRV:49+1,51-1/rA:141cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;w13;;;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s16;s12;s13;s15s27;s17;s28;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41s42;;s44;;;s46s47;s18s19s20s44;;d15;;s14s48;s15s46;s45;s47;s50d52s55s56;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;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;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;-1.5,4.3301,0;0,-3.4641,0;-1,5.1962,0;-2,-3.4641,0;-2,6.9282,0;-2.5,-4.3301,0;-1.5,7.7942,0;-6.732,10.1244,0;-5.866,10.6244,0;-3,10.3923,0;-4.5,-4.3301,0;-6.7321,-5.8756,0;-9,19.0526,0;-9.366,17.6865,0;-7.634,18.6865,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-1,-3.4641,0;-1.5,6.0622,0;-3.5,-4.3301,0;-2,8.6603,0;-6.732,9.1244,0;-2.5,9.5263,0;-6.7321,-4.8756,0;-6.732,8.1244,0;-6.7321,-3.8756,0;-6.7321,7.1244,0;-6.7321,-2.8756,0;-6.7321,6.1244,0;-6.7321,-1.8756,0;-6.7321,5.1244,0;-6.7321,-.8756,0;-6.7321,4.1244,0;-6.7321,.1244,0;-6.7321,3.1244,0;-6.7321,1.1244,0;-6.7321,2.1244,0;-8,17.3205,0;-7.5,16.4545,0;-4.5,11.2583,0;-5.5,12.9904,0;-5,12.1244,0;-8.5,18.1865,0;-7.366,14.2224,0;-2.5,11.2583,0;-5.634,15.2224,0;-5.866,11.6244,0;-4,10.3923,0;-7,15.5885,0;-6,13.8564,0;-6.5,14.7224,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1,-2.5981,0;-2,4.3301,0;.25,-3.8971,0;-.5,5.1962,0;-2.25,-3.0311,0;-2.5,6.9282,0;-2.25,-4.7631,0;-1,7.7942,0;-7.1651,10.3744,0;-5.433,10.3744,0;-4.5,-3.8301,0;-4.5,-4.8301,0;-5,-4.3301,0;-6.2321,-5.8756,0;-7.2321,-5.8756,0;-6.7321,-6.3756,0;-8.567,19.3026,0;-9.433,18.8026,0;-9.25,19.4856,0;-9.616,18.1196,0;-9.116,17.2535,0;-9.799,17.4365,0;-7.384,18.2535,0;-7.884,19.1196,0;-7.201,18.9365,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-1,-2.9641,0;-1,-3.9641,0;-1.933,5.8122,0;-1.067,6.3122,0;-3.5,-3.8301,0;-3.5,-4.8301,0;-2.433,8.4103,0;-1.567,8.9103,0;-6.232,9.1244,0;-7.232,9.1244,0;-2.067,9.7763,0;-2.933,9.2763,0;-7.2321,-4.8756,0;-6.2321,-4.8756,0;-6.232,8.1244,0;-7.232,8.1244,0;-7.2321,-3.8756,0;-6.2321,-3.8756,0;-6.2321,7.1244,0;-7.2321,7.1244,0;-7.2321,-2.8756,0;-6.2321,-2.8756,0;-6.2321,6.1244,0;-7.2321,6.1244,0;-7.2321,-1.8756,0;-6.2321,-1.8756,0;-6.2321,5.1244,0;-7.2321,5.1244,0;-7.2321,-.8756,0;-6.2321,-.8756,0;-6.2321,4.1244,0;-7.2321,4.1244,0;-7.2321,.1244,0;-6.2321,.1244,0;-6.2321,3.1244,0;-7.2321,3.1244,0;-7.2321,1.1244,0;-6.2321,1.1244,0;-6.2321,2.1244,0;-7.2321,2.1244,0;-8.433,17.0705,0;-7.567,17.5705,0;-7.067,16.7045,0;-7.933,16.2045,0;-4.933,11.0083,0;-4.067,11.5083,0;-5.933,12.7404,0;-5.067,13.2404,0;-4.567,12.3744,0;
DuplicatesChEBI184160_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184160_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184160_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184160_s0.sdf