CompChem-Database: details for selected entry

ChEBI184254_s0_p0 (98985)

FormulaC47H80NO10P
MW850.12
InChIKeyJNNQVGBQCBFXRU-SJKWCCHBNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms139
Number_Heavy_Atoms59
Number_Rings0
Number_Bonds138
Rotat_Bonds45
Unbranched_Chain21
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP9.04
logP12.8167
PSA181.49
MR244.244
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-545.59779
PM7_Total_Energy_ev-10171.42034
PM7_Electronic_Energy_ev-133082.37374
PM7_Dipole_Debye2.31313
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.602
PM7_LUMO_Energy_ev-0.611
PM7_COSMO_Area_square_ang821.52
PM7_COSMO_Volue_cubic_ang1164.94
PM7_Electron_Affinity_ev0.611
PM7_Ionization_Energy_ev9.602
PM7_Energy_Gap_ev8.991
PM7_Global_Hardness_ev4.4955
PM7_Global_Softness_ev0.22244466688911133
PM7_Chemical_Potential_ev-5.1065
PM7_Electronigativity_ev5.1065
PM7_Back_Donation_Energy_ev-1.123875
PM7_Electrophilicity_ev2.900271632743855
OPENEYE_Name(2~{S})-2-amino-3-[[(2~{R})-3-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-nonadecanoyloxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILESC(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)O)COC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC
InChI1/C47H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-26-28-30-32-34-36-38-45(49)55-40-43(41-56-59(53,54)57-42-44(48)47(51)52)58-46(50)39-37-35-33-31-29-27-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,26,28,32,34,43-44H,3-4,6,8-10,12,14-16,18,20-21,24-25,27,29-31,33,35-42,48H2,1-2H3,(H,51,52)(H,53,54)/f/h51,53H
InChI_3D1S/C47H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-26-28-30-32-34-36-38-45(49)55-40-43(41-56-59(53,54)57-42-44(48)47(51)52)58-46(50)39-37-35-33-31-29-27-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,26,28,32,34,43-44H,3-4,6,8-10,12,14-16,18,20-21,24-25,27,29-31,33,35-42,48H2,1-2H3,(H,51,52)(H,53,54)/b7-5-,13-11-,19-17-,23-22-,28-26-,34-32-/t43-,44+/m1/s1
AuxInfo1/1/N:16,17,23,27,11,29,9,31,21,33,7,35,5,37,19,39,3,41,1,42,18,2,4,40,20,6,38,8,36,22,34,10,32,12,30,24,28,25,26,44,45,43,47,46,13,14,15,48,49,50,51,53,52,54,55,58,57,56,59/E:(51,52)(53,54)/F:16,17,23,27,11,29,9,31,21,33,7,35,5,37,19,39,3,41,1,42,18,2,4,40,20,6,38,8,36,22,34,10,32,12,30,24,28,25,26,44,45,43,47,46,13,14,15,48,49,50,53,51,54,52,55,58,57,56,59/rA:139cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s16;s12;s13s24;s14;s17;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40s41;;;;s15s43;s44s45;s46;d13;d14;d15;;s15;;s13s44;s14s47;s43;s45;d52s54s57s58;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s16;s16;s16;s17;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;s47;s48;s48;s53;s54;/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;-5,-1.7321,0;-5,5.1962,0;-5.5,-2.5981,0;-6,5.1962,0;-7.5,7.7942,0;-5.866,10.1603,0;-2,12.6603,0;-4.5,-4.3301,0;-5.866,28.1603,0;-.5,.866,0;-1.5,-.866,0;-2.5,2.5981,0;-4,-1.7321,0;-4.5,4.3301,0;-5,-3.4641,0;-6.5,6.0622,0;-7,6.9282,0;-5.866,11.1603,0;-5.866,27.1603,0;-5.866,12.1603,0;-5.866,26.1603,0;-5.866,13.1603,0;-5.866,25.1603,0;-5.866,14.1603,0;-5.866,24.1603,0;-5.866,15.1603,0;-5.866,23.1603,0;-5.866,16.1603,0;-5.866,22.1603,0;-5.866,17.1603,0;-5.866,21.1603,0;-5.866,18.1603,0;-5.866,20.1603,0;-5.866,19.1603,0;-2,10.6603,0;-6,8.6603,0;-4,8.6603,0;-2,11.6603,0;-5,8.6603,0;-1,11.6603,0;-8.5,7.7942,0;-6.7321,9.6603,0;-1.134,13.1603,0;-1,8.6603,0;-2.866,13.1603,0;-2,7.6603,0;-7,8.6603,0;-5,9.6603,0;-2,9.6603,0;-3,8.6603,0;-2,8.6603,0;.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;-5.25,-1.299,0;-4.75,5.6292,0;-6,-2.5981,0;-6.25,4.7631,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;-6.366,28.1603,0;-5.366,28.1603,0;-5.866,28.6603,0;-.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;-4.567,-3.2141,0;-5.433,-3.7141,0;-6.067,6.3122,0;-6.933,5.8122,0;-7.433,6.6782,0;-6.567,7.1782,0;-6.366,11.1603,0;-5.366,11.1603,0;-5.366,27.1603,0;-6.366,27.1603,0;-6.366,12.1603,0;-5.366,12.1603,0;-5.366,26.1603,0;-6.366,26.1603,0;-6.366,13.1603,0;-5.366,13.1603,0;-5.366,25.1603,0;-6.366,25.1603,0;-6.366,14.1603,0;-5.366,14.1603,0;-5.366,24.1603,0;-6.366,24.1603,0;-6.366,15.1603,0;-5.366,15.1603,0;-5.366,23.1603,0;-6.366,23.1603,0;-6.366,16.1603,0;-5.366,16.1603,0;-5.366,22.1603,0;-6.366,22.1603,0;-6.366,17.1603,0;-5.366,17.1603,0;-5.366,21.1603,0;-6.366,21.1603,0;-6.366,18.1603,0;-5.366,18.1603,0;-5.366,20.1603,0;-6.366,20.1603,0;-6.366,19.1603,0;-5.366,19.1603,0;-1.5,10.6603,0;-2.5,10.6603,0;-6,8.1603,0;-6,9.1603,0;-4,9.1603,0;-4,8.1603,0;-2.5,11.6603,0;-5,8.1603,0;-.75,12.0933,0;-.75,11.2272,0;-2.866,13.6603,0;-1.567,7.4103,0;
DuplicatesChEBI184254_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184254_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184254_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184254_s0_p0.sdf