CompChem-Database: details for selected entry

ChEBI184494_s0_p0 (99203)

FormulaC53H102NO8P
MW912.36
InChIKeyREBNGRCYRVOPFC-DWJIEDQXNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms165
Number_Heavy_Atoms63
Number_Rings0
Number_Bonds164
Rotat_Bonds54
Unbranched_Chain23
Chiral_Centers1
ONatoms9
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors3
OpenEye_HB_Acceptors4
Lipinski_HB_Donors2
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP18.16
logP16.9902
PSA144.19
MR273.21
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-598.08064
PM7_Total_Energy_ev-10618.36052
PM7_Electronic_Energy_ev-153439.41797
PM7_Dipole_Debye4.59979
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.566
PM7_LUMO_Energy_ev-0.41
PM7_COSMO_Area_square_ang928.59
PM7_COSMO_Volue_cubic_ang1341.38
PM7_Electron_Affinity_ev0.41
PM7_Ionization_Energy_ev9.566
PM7_Energy_Gap_ev9.156
PM7_Global_Hardness_ev4.578
PM7_Global_Softness_ev0.218435998252512
PM7_Chemical_Potential_ev-4.988
PM7_Electronigativity_ev4.988
PM7_Back_Donation_Energy_ev-1.1445
PM7_Electrophilicity_ev2.7173595456531237
OPENEYE_Name[(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(~{Z})-tetracos-15-enoyl]oxy-propyl] (~{Z})-tetracos-15-enoate
SMILESC(=CCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)CCCCCCCC
Canonical_SMILESCCCCCCCC/C=CCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCC/C=CCCCCCCCC)CO[P@](=O)(OCCN)O
InChI1/C53H102NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-52(55)59-49-51(50-61-63(57,58)60-48-47-54)62-53(56)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,51H,3-16,21-50,54H2,1-2H3,(H,57,58)/f/h57H
InChI_3D1S/C53H102NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-52(55)59-49-51(50-61-63(57,58)60-48-47-54)62-53(56)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,51H,3-16,21-50,54H2,1-2H3,(H,57,58)/b19-17-,20-18-/t51-/m1/s1
AuxInfo1/1/N:7,8,15,16,23,24,31,32,33,34,25,26,17,18,9,10,1,2,3,4,11,12,19,20,27,28,35,36,39,40,43,44,47,48,45,46,41,42,37,38,29,30,21,22,13,14,49,50,51,52,53,5,6,54,55,56,57,58,59,61,62,60,63/E:(57,58)/F:7,8,15,16,23,24,31,32,33,34,25,26,17,18,9,10,1,2,3,4,11,12,19,20,27,28,35,36,39,40,43,44,47,48,45,46,41,42,37,38,29,30,21,22,13,14,49,50,51,52,53,5,6,54,55,56,58,57,59,61,62,60,63/rA:165cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s31;s26s32;s27;s28;s29;s30;s35;s36;s37;s38;s39;s40;s41;s42;s43s45;s44s46;;s49;;;s51s52;s49;d5;d6;;;s5s51;s6s53;s50;s52;d57s58s61s62;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;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;s51;s52;s52;s53;s54;s54;s58;/rC:;-27.8564,9.732,0;-.5,-.866,0;-27.8564,8.732,0;-14.5,-.866,0;-15.7321,1.732,0;-4,6.9282,0;-34.7846,13.732,0;-.5,.866,0;-28.7224,10.232,0;-1.5,-.866,0;-26.9904,8.232,0;-13.5,-.866,0;-16.5981,2.232,0;-3.5,6.0622,0;-33.9186,13.232,0;-1,1.7321,0;-29.5885,10.732,0;-2.5,-.866,0;-26.1244,7.732,0;-12.5,-.866,0;-17.4641,2.732,0;-3,5.1962,0;-33.0526,12.732,0;-1.5,2.5981,0;-30.4545,11.232,0;-3.5,-.866,0;-25.2583,7.232,0;-11.5,-.866,0;-18.3301,3.232,0;-2.5,4.3301,0;-32.1865,12.232,0;-2,3.4641,0;-31.3205,11.732,0;-4.5,-.866,0;-24.3923,6.732,0;-10.5,-.866,0;-19.1962,3.732,0;-5.5,-.866,0;-23.5263,6.232,0;-9.5,-.866,0;-20.0622,4.232,0;-6.5,-.866,0;-22.6603,5.732,0;-8.5,-.866,0;-20.9282,4.732,0;-7.5,-.866,0;-21.7942,5.232,0;-15.0981,5.8301,0;-14.232,5.3301,0;-14.5,.866,0;-13.5,2.5981,0;-14,1.732,0;-15.9641,6.3301,0;-15,-1.7321,0;-15.7321,.732,0;-12,5.1961,0;-11.634,3.8301,0;-15,0,0;-14.866,2.232,0;-13.366,4.8301,0;-13,3.4641,0;-12.5,4.3301,0;.5,0,0;-27.4234,9.982,0;-.25,-1.299,0;-28.2894,8.482,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-35.0346,13.299,0;-34.5346,14.1651,0;-35.2176,13.982,0;-.933,.616,0;-.067,1.116,0;-28.9724,9.799,0;-28.4724,10.6651,0;-1.5,-.366,0;-1.5,-1.366,0;-26.7404,8.6651,0;-27.2404,7.799,0;-13.5,-1.366,0;-13.5,-.366,0;-16.8481,1.799,0;-16.3481,2.6651,0;-3.067,6.3122,0;-3.933,5.8122,0;-33.6686,13.6651,0;-34.1686,12.799,0;-1.433,1.4821,0;-.567,1.9821,0;-29.8385,10.299,0;-29.3385,11.1651,0;-2.5,-.366,0;-2.5,-1.366,0;-25.8744,8.1651,0;-26.3744,7.299,0;-12.5,-1.366,0;-12.5,-.366,0;-17.7141,2.299,0;-17.2141,3.1651,0;-2.567,5.4462,0;-3.433,4.9462,0;-32.8026,13.1651,0;-33.3026,12.299,0;-1.933,2.3481,0;-1.067,2.8481,0;-30.7045,10.799,0;-30.2045,11.6651,0;-3.5,-.366,0;-3.5,-1.366,0;-25.0083,7.6651,0;-25.5083,6.799,0;-11.5,-1.366,0;-11.5,-.366,0;-18.5801,2.799,0;-18.0801,3.6651,0;-2.067,4.5801,0;-2.933,4.0801,0;-31.9365,12.6651,0;-32.4365,11.799,0;-2.433,3.2141,0;-1.567,3.7141,0;-31.5705,11.299,0;-31.0705,12.1651,0;-4.5,-.366,0;-4.5,-1.366,0;-24.1423,7.1651,0;-24.6423,6.299,0;-10.5,-1.366,0;-10.5,-.366,0;-19.4462,3.299,0;-18.9462,4.1651,0;-5.5,-.366,0;-5.5,-1.366,0;-23.2763,6.6651,0;-23.7763,5.799,0;-9.5,-1.366,0;-9.5,-.366,0;-20.3122,3.799,0;-19.8122,4.6651,0;-6.5,-.366,0;-6.5,-1.366,0;-22.4103,6.1651,0;-22.9103,5.299,0;-8.5,-1.366,0;-8.5,-.366,0;-21.1782,4.299,0;-20.6782,5.1651,0;-7.5,-.366,0;-7.5,-1.366,0;-21.5442,5.6651,0;-22.0442,4.799,0;-15.3481,5.3971,0;-14.8481,6.2631,0;-13.982,5.7631,0;-14.482,4.8971,0;-14.067,.616,0;-14.933,1.116,0;-13.933,2.8481,0;-13.067,2.3481,0;-13.567,1.482,0;-16.3971,6.0801,0;-15.9641,6.8301,0;-11.201,4.0801,0;
DuplicatesChEBI184494_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184494_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184494_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184494_s0_p0.sdf