CompChem-Database: details for selected entry

ChEBI189595_s0 (103784)

FormulaC50H79O10P
MW871.14
InChIKeyLOPJVYQIGGCNOS-FMJYLHAENA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms140
Number_Heavy_Atoms61
Number_Rings0
Number_Bonds139
Rotat_Bonds45
Unbranched_Chain21
Chiral_Centers2
ONatoms10
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors10
Lipinski_Violations2
XLogP30
XLogP10.43
logP12.332
PSA158.63
MR254.613
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-477.67295
PM7_Total_Energy_ev-10337.32694
PM7_Electronic_Energy_ev-149128.74909
PM7_Dipole_Debye6.57381
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.357
PM7_LUMO_Energy_ev-0.395
PM7_COSMO_Area_square_ang761.64
PM7_COSMO_Volue_cubic_ang1204.48
PM7_Electron_Affinity_ev0.395
PM7_Ionization_Energy_ev9.357
PM7_Energy_Gap_ev8.962
PM7_Global_Hardness_ev4.481
PM7_Global_Softness_ev0.2231644722160232
PM7_Chemical_Potential_ev-4.876
PM7_Electronigativity_ev4.876
PM7_Back_Donation_Energy_ev-1.12025
PM7_Electrophilicity_ev2.6529096183887524
OPENEYE_Name[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-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] (7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoate
SMILESC(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCC=CCC=CCC=CCC=CCCCCC
Canonical_SMILESCCCCC/C=CC/C=CC/C=CC/C=CCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@H](CO)O)O)COC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=C/CC
InChI1/C50H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(53)57-45-48(46-59-61(55,56)58-44-47(52)43-51)60-50(54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,23-26,29-32,35,37,47-48,51-52H,3-4,6,8-10,15-16,21-22,27-28,33-34,36,38-46H2,1-2H3,(H,55,56)/f/h55H
InChI_3D1S/C50H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(53)57-45-48(46-59-61(55,56)58-44-47(52)43-51)60-50(54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,23-26,29-32,35,37,47-48,51-52H,3-4,6,8-10,15-16,21-22,27-28,33-34,36,38-46H2,1-2H3,(H,55,56)/b7-5-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-/t47-,48+/m0/s1
AuxInfo1/1/N:23,24,33,39,17,43,13,40,29,35,9,19,5,15,26,31,3,11,1,7,25,28,2,8,4,12,27,32,6,16,10,20,30,36,14,41,18,44,34,42,37,38,45,47,46,48,49,50,21,22,54,55,51,52,53,56,57,59,60,58,61/E:(55,56)/F:23,24,33,39,17,43,13,40,29,35,9,19,5,15,26,31,3,11,1,7,25,28,2,8,4,12,27,32,6,16,10,20,30,36,14,41,18,44,34,42,37,38,45,47,46,48,49,50,21,22,54,55,51,52,56,53,57,59,60,58,61/rA:140cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;w13;w14;w15;w16;;;;;s1s2;s3s5;s4s6;s7s8;s9s13;s10s14;s11s15;s12s16;s17s23;s18;s19;s20;s21s34;s22;s24;s35;s36;s38;s39s40;s41s42;;;;;s45s47;s46s48;d21;d22;;s45;s49;;s21s46;s22s50;s47;s48;d53s56s59s60;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;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;s50;s54;s55;s56;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-2.5,-.866,0;-3,3.4641,0;2.3923,17.3923,0;.6603,16.3923,0;-3,-1.7321,0;-4,3.4641,0;2.3923,18.3923,0;.6603,15.3923,0;-5,-1.7321,0;-5,5.1962,0;4.1244,19.3923,0;-1.0718,14.3923,0;-5.5,-2.5981,0;-6,5.1962,0;4.1244,20.3923,0;-1.0718,13.3923,0;-7.5,7.7942,0;-6.2679,10.3923,0;-4.5,-4.3301,0;8.4545,22.8923,0;-.5,.866,0;-1.5,-.866,0;-2.5,2.5981,0;1.5263,16.8923,0;-4,-1.7321,0;-4.5,4.3301,0;3.2583,18.8923,0;-.2058,14.8923,0;-5,-3.4641,0;-6.5,6.0622,0;4.9904,20.8923,0;-1.9378,12.8923,0;-7,6.9282,0;-5.4019,10.8923,0;7.5885,22.3923,0;5.8564,21.3923,0;-2.8038,12.3923,0;-4.5359,11.3923,0;6.7224,21.8923,0;-3.6699,11.8923,0;-6.0359,14.9904,0;-7.5,9.5263,0;-7.768,13.9904,0;-8.5,11.2583,0;-6.9019,14.4904,0;-8,10.3923,0;-8.5,7.7942,0;-6.2679,9.3923,0;-10,13.8564,0;-5.1699,15.4904,0;-7.4019,15.3564,0;-10.366,12.4904,0;-7,8.6603,0;-7.134,10.8923,0;-8.634,13.4904,0;-9,12.1244,0;-9.5,12.9904,0;.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;2.8253,17.1423,0;.2272,16.6423,0;-2.75,-2.1651,0;-4.25,3.0311,0;1.9593,18.6423,0;1.0933,15.1423,0;-5.25,-1.299,0;-4.75,5.6292,0;4.5574,19.1423,0;-1.5048,14.6423,0;-6,-2.5981,0;-6.25,4.7631,0;3.6913,20.6423,0;-.6388,13.1423,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;8.7045,22.4593,0;8.2045,23.3253,0;8.8875,23.1423,0;-.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;1.2763,17.3253,0;1.7763,16.4593,0;-4,-1.2321,0;-4,-2.2321,0;-4.067,4.5801,0;-4.933,4.0801,0;3.5083,18.4593,0;3.0083,19.3253,0;-.4558,15.3253,0;.0442,14.4593,0;-4.567,-3.2141,0;-5.433,-3.7141,0;-6.067,6.3122,0;-6.933,5.8122,0;5.2404,20.4593,0;4.7404,21.3253,0;-2.1878,13.3253,0;-1.6878,12.4593,0;-7.433,6.6782,0;-6.567,7.1782,0;-5.1519,10.4593,0;-5.6519,11.3253,0;7.3385,22.8253,0;7.8385,21.9593,0;6.1064,20.9593,0;5.6064,21.8253,0;-3.0538,12.8253,0;-2.5538,11.9593,0;-4.2859,10.9593,0;-4.7859,11.8253,0;6.4724,22.3253,0;6.9724,21.4593,0;-3.9199,12.3253,0;-3.4199,11.4593,0;-5.7859,14.5574,0;-6.2859,15.4234,0;-7.933,9.2763,0;-7.067,9.7763,0;-8.018,14.4234,0;-7.518,13.5574,0;-8.067,11.5083,0;-8.933,11.0083,0;-6.6519,14.0574,0;-8.433,10.1423,0;-4.7369,15.2404,0;-7.1519,15.7894,0;-10.799,12.7404,0;
DuplicatesChEBI189595_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189595_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189595_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189595_s0.sdf