CompChem-Database: details for selected entry

ChEBI189906_s0 (104020)

FormulaC48H78O13P2
MW925.08
InChIKeyDDXPLOHNHIVDRM-KOJQXOCVNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms141
Number_Heavy_Atoms63
Number_Rings0
Number_Bonds140
Rotat_Bonds47
Unbranched_Chain21
Chiral_Centers2
ONatoms13
HB_Donor4
HB_Acceptor8
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors4
Lipinski_HB_Acceptors13
Lipinski_Violations3
XLogP30
XLogP9.75
logP11.8928
PSA214.97
MR256.383
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-686.51393
PM7_Total_Energy_ev-11143.37769
PM7_Electronic_Energy_ev-155028.06106
PM7_Dipole_Debye1.95333
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.375
PM7_LUMO_Energy_ev-0.607
PM7_COSMO_Area_square_ang805.71
PM7_COSMO_Volue_cubic_ang1264.51
PM7_Electron_Affinity_ev0.607
PM7_Ionization_Energy_ev9.375
PM7_Energy_Gap_ev8.768
PM7_Global_Hardness_ev4.384
PM7_Global_Softness_ev0.2281021897810219
PM7_Chemical_Potential_ev-4.991
PM7_Electronigativity_ev4.991
PM7_Back_Donation_Energy_ev-1.096
PM7_Electrophilicity_ev2.841022011861314
OPENEYE_Name[(2~{R})-3-[hydroxy-[(2~{S})-2-hydroxy-3-phosphonooxy-propoxy]phosphoryl]oxy-2-[(5~{Z},8~{Z},11~{Z})-icosa-5,8,11-trienoyl]oxy-propyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoate
SMILESC(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OCC(COP(=O)(O)OCC(COP(=O)(O)O)O)OC(=O)CCCC=CCC=CCC=CCCCCCCCC
Canonical_SMILESCCCCCCCC/C=CC/C=CC/C=CCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@H](COP(=O)(O)O)O)O)COC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC
InChI1/C48H78O13P2/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-47(50)57-43-46(44-60-63(55,56)59-42-45(49)41-58-62(52,53)54)61-48(51)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,22,24,26-29,32-35,45-46,49H,3-4,6,8-10,12,14-16,21,23,25,30-31,36-44H2,1-2H3,(H,55,56)(H2,52,53,54)/f/h52-53,55H
InChI_3D1S/C48H78O13P2/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-47(50)57-43-46(44-60-63(55,56)59-42-45(49)41-58-62(52,53)54)61-48(51)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,22,24,26-29,32-35,45-46,49H,3-4,6,8-10,12,14-16,21,23,25,30-31,36-44H2,1-2H3,(H,55,56)(H2,52,53,54)/b7-5-,13-11-,19-17-,20-18-,24-22-,28-26-,29-27-,34-32-,35-33-/t45-,46+/m0/s1
AuxInfo1/1/N:21,22,30,36,15,39,11,41,26,42,7,40,5,38,24,33,3,18,1,14,23,2,29,4,25,10,6,9,8,28,27,13,12,17,16,32,31,37,34,35,45,46,43,44,48,47,19,20,53,49,50,51,54,55,52,56,57,59,61,60,58,62,63/E:(52,53,54)(55,56)/F:21,22,30,36,15,39,11,41,26,42,7,40,5,38,24,33,3,18,1,14,23,2,29,4,25,10,6,9,8,28,27,13,12,17,16,32,31,37,34,35,45,46,43,44,48,47,19,20,53,49,50,54,55,51,56,52,57,59,61,60,58,62,63/E:(52,53)/rA:141cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;w11;w12;w13;w14;;;;;s1s2;s3s5;s4s6;s7s11;s8s12;s9s13;s10s14;s15s21;s16;s17;s18;s19s31;s20;s22;s32s35;s33;s36;s38;s39;s40s41;;;;;s43s44;s45s46;d19;d20;;;s48;;;;s19s43;s20s47;s45;s44;s46;d51s54s55s59;d52s56s60s61;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;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;s48;s53;s54;s55;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;-1.0718,14.3923,0;-1.0718,15.3923,0;-5,-1.7321,0;-5,5.1962,0;-2.8038,13.3923,0;.6603,16.3923,0;-5.5,-2.5981,0;-6,5.1962,0;-2.8038,12.3923,0;.6603,17.3923,0;-7.5,7.7942,0;-6.2679,10.3923,0;-4.5,-4.3301,0;7.5885,21.3923,0;-.5,.866,0;-1.5,-.866,0;-2.5,2.5981,0;-4,-1.7321,0;-4.5,4.3301,0;-1.9378,13.8923,0;-.2058,15.8923,0;-5,-3.4641,0;-6.5,6.0622,0;-3.6699,11.8923,0;1.5263,17.8923,0;-7,6.9282,0;-5.4019,10.8923,0;6.7224,20.8923,0;-4.5359,11.3923,0;2.3923,18.3923,0;5.8564,20.3923,0;3.2583,18.8923,0;4.9904,19.8923,0;4.1244,19.3923,0;-7.5,9.5263,0;-8.5,11.2583,0;-12.9641,10.9904,0;-11.232,11.9904,0;-8,10.3923,0;-12.0981,11.4904,0;-8.5,7.7942,0;-6.2679,9.3923,0;-15.5622,9.4904,0;-8.634,13.4904,0;-11.5981,10.6244,0;-14.1961,9.1244,0;-15.1961,10.8564,0;-10,13.8564,0;-7,8.6603,0;-7.134,10.8923,0;-13.8301,10.4904,0;-9,12.1244,0;-10.366,12.4904,0;-14.6961,9.9904,0;-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;-2.75,-2.1651,0;-4.25,3.0311,0;-.6388,14.1423,0;-1.5048,15.6423,0;-5.25,-1.299,0;-4.75,5.6292,0;-3.2369,13.6423,0;1.0933,16.1423,0;-6,-2.5981,0;-6.25,4.7631,0;-2.3708,12.1423,0;.2272,17.6423,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;7.8385,20.9593,0;7.3385,21.8253,0;8.0215,21.6423,0;-.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;-4.067,4.5801,0;-4.933,4.0801,0;-2.1878,14.3253,0;-1.6878,13.4593,0;.0442,15.4593,0;-.4558,16.3253,0;-4.567,-3.2141,0;-5.433,-3.7141,0;-6.067,6.3122,0;-6.933,5.8122,0;-3.9199,12.3253,0;-3.4199,11.4593,0;1.7763,17.4593,0;1.2763,18.3253,0;-7.433,6.6782,0;-6.567,7.1782,0;-5.1519,10.4593,0;-5.6519,11.3253,0;6.4724,21.3253,0;6.9724,20.4593,0;-4.7859,11.8253,0;-4.2859,10.9593,0;2.6423,17.9593,0;2.1423,18.8253,0;5.6064,20.8253,0;6.1064,19.9593,0;3.5083,18.4593,0;3.0083,19.3253,0;4.7404,20.3253,0;5.2404,19.4593,0;4.3744,18.9593,0;3.8744,19.8253,0;-7.933,9.2763,0;-7.067,9.7763,0;-8.067,11.5083,0;-8.933,11.0083,0;-13.2141,11.4234,0;-12.7141,10.5574,0;-10.982,11.5574,0;-11.482,12.4234,0;-8.433,10.1423,0;-12.3481,11.9234,0;-11.8481,10.1913,0;-14.4461,8.6913,0;-14.9461,11.2894,0;-9.75,14.2894,0;
DuplicatesChEBI189906_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189906_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189906_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189906_s0.sdf