CompChem-Database: details for selected entry

ChEBI184325_s0_p0 (99063)

FormulaC51H96NO8P
MW882.3
InChIKeyDMHPFYLGOIQQDJ-FMJYLHAENA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms157
Number_Heavy_Atoms61
Number_Rings0
Number_Bonds156
Rotat_Bonds50
Unbranched_Chain21
Chiral_Centers1
ONatoms9
HB_Donor1
HB_Acceptor4
OpenEye_HB_Donors1
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP16.42
logP15.1084
PSA121.41
MR263.31
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-560.30189
PM7_Total_Energy_ev-10290.38152
PM7_Electronic_Energy_ev-154931.50026
PM7_Dipole_Debye3.78897
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.883
PM7_LUMO_Energy_ev-0.569
PM7_COSMO_Area_square_ang784.43
PM7_COSMO_Volue_cubic_ang1338.73
PM7_Electron_Affinity_ev0.569
PM7_Ionization_Energy_ev8.883
PM7_Energy_Gap_ev8.314
PM7_Global_Hardness_ev4.157
PM7_Global_Softness_ev0.24055809477988935
PM7_Chemical_Potential_ev-4.726
PM7_Electronigativity_ev4.726
PM7_Back_Donation_Energy_ev-1.03925
PM7_Electrophilicity_ev2.686441664662016
OPENEYE_Name[(1~{S})-1-[[2-(dimethylamino)ethoxy-hydroxy-phosphoryl]oxymethyl]-2-[(13~{Z},16~{Z})-docosa-13,16-dienoyl]oxy-ethyl] (~{Z})-docos-13-enoate
SMILESC(=CCCCCC)CC=CCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCCCCCCC=CCCCCCCCC
Canonical_SMILESCCCCCCCC/C=CCCCCCCCCCCCC(=O)O[C@H](CO[P@](=O)(OCCN(C)C)O)COC(=O)CCCCCCCCCCC/C=CC/C=CCCCCC
InChI1/C51H96NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-50(53)57-47-49(48-59-61(55,56)58-46-45-52(3)4)60-51(54)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13,15,19-22,49H,5-12,14,16-18,23-48H2,1-4H3,(H,55,56)/f/h55H
InChI_3D1S/C51H96NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-50(53)57-47-49(48-59-61(55,56)58-46-45-52(3)4)60-51(54)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13,15,19-22,49H,5-12,14,16-18,23-48H2,1-4H3,(H,55,56)/b15-13-,21-19-,22-20-/t49-/m0/s1
AuxInfo1/1/N:9,10,11,12,20,21,28,29,22,35,14,37,3,31,1,24,13,16,2,5,4,6,15,17,23,25,30,32,36,38,41,42,45,46,43,44,39,40,33,34,26,27,18,19,47,48,49,50,51,7,8,52,53,54,55,56,57,59,60,58,61/E:(3,4)(55,56)/F:9,10,11,12,20,21,28,29,22,35,14,37,3,31,1,24,13,16,2,5,4,6,15,17,23,25,30,32,36,38,41,42,45,46,43,44,39,40,33,34,26,27,18,19,47,48,49,50,51,7,8,52,53,54,56,55,57,59,60,58,61/E:(3,4)/rA:157cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;;;s1s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s15;s16;s17;s18;s19;s20s22;s21;s23;s24;s25;s26;s27;s29;s30;s31s35;s32;s33;s34;s36;s38;s39;s40;s41s43;s42s44;;s47;;;s49s50;s11s12s47;d7;d8;;;s7s49;s8s51;s48;s50;d55s56s59s60;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;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;s49;s50;s50;s51;s56;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-20.6244,7.7224,0;-19.7583,7.2224,0;-6.5,12.9904,0;-9.366,13.2224,0;2,-5.1962,0;-20.6244,15.7224,0;-13.4641,14.3205,0;-14.3301,15.8205,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-20.6244,8.7224,0;-18.8923,7.7224,0;-6,12.1244,0;-10.232,12.7224,0;1.5,-4.3301,0;-20.6244,14.7224,0;.5,-2.5981,0;-1.5,4.3301,0;-20.6244,9.7224,0;-18.0263,8.2224,0;-5.5,11.2583,0;-11.0981,12.2224,0;1,-3.4641,0;-20.6244,13.7224,0;-2,5.1962,0;-20.6244,10.7224,0;-17.1603,8.7224,0;-5,10.3923,0;-11.9641,11.7224,0;-20.6244,12.7224,0;-2.5,6.0622,0;-20.6244,11.7224,0;-16.2942,9.2224,0;-4.5,9.5263,0;-12.8301,11.2224,0;-3,6.9282,0;-15.4282,9.7224,0;-4,8.6603,0;-13.6961,10.7224,0;-3.5,7.7942,0;-14.5622,10.2224,0;-12.5981,15.8205,0;-11.732,16.3205,0;-8,13.8564,0;-9,15.5885,0;-8.5,14.7224,0;-13.4641,15.3205,0;-6,13.8564,0;-8.5,12.7224,0;-10.5,18.1865,0;-9.134,17.8205,0;-7.5,12.9904,0;-9.366,14.2224,0;-10.866,16.8205,0;-9.5,16.4545,0;-10,17.3205,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;-21.0574,7.4724,0;-19.7583,6.7224,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-20.1244,15.7224,0;-21.1244,15.7224,0;-20.6244,16.2224,0;-12.9641,14.3205,0;-13.9641,14.3205,0;-13.4641,13.8205,0;-14.5801,15.3875,0;-14.0801,16.2535,0;-14.7631,16.0705,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-20.1244,8.7224,0;-21.1244,8.7224,0;-19.1423,8.1555,0;-18.6423,7.2894,0;-5.567,12.3744,0;-6.433,11.8744,0;-9.982,12.2894,0;-10.482,13.1555,0;1.933,-4.0801,0;1.067,-4.5801,0;-21.1244,14.7224,0;-20.1244,14.7224,0;.067,-2.8481,0;.933,-2.3481,0;-1.933,4.0801,0;-1.067,4.5801,0;-20.1244,9.7224,0;-21.1244,9.7224,0;-18.2763,8.6555,0;-17.7763,7.7894,0;-5.067,11.5083,0;-5.933,11.0083,0;-10.8481,11.7894,0;-11.3481,12.6555,0;1.433,-3.2141,0;.567,-3.7141,0;-21.1244,13.7224,0;-20.1244,13.7224,0;-2.433,4.9462,0;-1.567,5.4462,0;-20.1244,10.7224,0;-21.1244,10.7224,0;-17.4103,9.1555,0;-16.9103,8.2894,0;-4.567,10.6423,0;-5.433,10.1423,0;-11.7141,11.2894,0;-12.2141,12.1555,0;-21.1244,12.7224,0;-20.1244,12.7224,0;-2.933,5.8122,0;-2.067,6.3122,0;-20.1244,11.7224,0;-21.1244,11.7224,0;-16.5442,9.6555,0;-16.0442,8.7894,0;-4.067,9.7763,0;-4.933,9.2763,0;-12.5801,10.7894,0;-13.0801,11.6555,0;-3.433,6.6782,0;-2.567,7.1782,0;-15.6782,10.1555,0;-15.1782,9.2894,0;-3.567,8.9103,0;-4.433,8.4103,0;-13.4461,10.2894,0;-13.9461,11.1555,0;-3.933,7.5442,0;-3.067,8.0442,0;-14.8122,10.6555,0;-14.3122,9.7894,0;-12.3481,15.3875,0;-12.8481,16.2535,0;-11.982,16.7535,0;-11.482,15.8875,0;-7.567,14.1064,0;-8.433,13.6064,0;-9.433,15.3385,0;-8.567,15.8385,0;-8.067,14.9724,0;-9.134,18.3205,0;
DuplicatesChEBI184325_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184325_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184325_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184325_s0_p0.sdf