CompChem-Database: details for selected entry

ChEBI187334_s0_p0 (101763)

FormulaC48H84NO10P
MW866.17
InChIKeyBKFFHGYRTQRAOC-YHBHEUKLNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms144
Number_Heavy_Atoms60
Number_Rings0
Number_Bonds143
Rotat_Bonds47
Unbranched_Chain21
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP9.78
logP13.4308
PSA181.49
MR249.525
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-588.84549
PM7_Total_Energy_ev-10349.18087
PM7_Electronic_Energy_ev-155307.75195
PM7_Dipole_Debye5.47265
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.255
PM7_LUMO_Energy_ev-0.694
PM7_COSMO_Area_square_ang726.77
PM7_COSMO_Volue_cubic_ang1240.75
PM7_Electron_Affinity_ev0.694
PM7_Ionization_Energy_ev9.255
PM7_Energy_Gap_ev8.561
PM7_Global_Hardness_ev4.2805
PM7_Global_Softness_ev0.2336175680411167
PM7_Chemical_Potential_ev-4.9745
PM7_Electronigativity_ev4.9745
PM7_Back_Donation_Energy_ev-1.070125
PM7_Electrophilicity_ev2.8905093155005255
OPENEYE_Name(2~{S})-2-amino-3-[[(2~{R})-2-[(7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoyl]oxy-3-[(~{Z})-icos-11-enoyl]oxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILESC(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(C(=O)O)N
Canonical_SMILESCCCCCCCC/C=CCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCC/C=CC/C=CC/C=CC/C=CCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)N)O
InChI1/C48H84NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(51)59-44(42-57-60(54,55)58-43-45(49)48(52)53)41-56-46(50)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,22,24,28,30,44-45H,3-10,12,14-16,21,23,25-27,29,31-43,49H2,1-2H3,(H,52,53)(H,54,55)/f/h52,54H
InChI_3D1S/C48H84NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(51)59-44(42-57-60(54,55)58-43-45(49)48(52)53)41-56-46(50)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,22,24,28,30,44-45H,3-10,12,14-16,21,23,25-27,29,31-43,49H2,1-2H3,(H,52,53)(H,54,55)/b13-11-,19-17-,20-18-,24-22-,30-28-/t44-,45+/m1/s1
AuxInfo1/1/N:14,15,25,26,33,34,27,39,19,40,7,36,5,29,17,21,3,9,1,10,16,2,22,4,30,18,37,6,41,8,43,20,42,28,38,35,31,32,23,24,45,46,44,48,47,11,12,13,49,50,51,52,54,53,55,56,59,58,57,60/E:(52,53)(54,55)/F:14,15,25,26,33,34,27,39,19,40,7,36,5,29,17,21,3,9,1,10,16,2,22,4,30,18,37,6,41,8,43,20,42,28,38,35,31,32,23,24,45,46,44,48,47,11,12,13,49,50,51,54,52,55,53,56,59,58,57,60/rA:144cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s12;s14;s15;s19;s20;s21;s22;s23;s24;s25s27;s26;s28s32;s29;s30;s31;s34;s36s39;s37;s38;s41s42;;;;s13s44;s45s46;s47;d11;d12;d13;;s13;;s11s45;s12s48;s44;s46;d53s55s58s59;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;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;s48;s49;s49;s54;s55;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-3,-1.7321,0;2,3.4641,0;9.5,15.5981,0;10.366,15.0981,0;10.366,5.0981,0;8,3.4641,0;6.5,.5981,0;-.5,-6.0622,0;9.5,23.5981,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-2.5,-2.5981,0;3,3.4641,0;9.5,16.5981,0;10.366,14.0981,0;10.366,6.0981,0;7,3.4641,0;-1,-5.1962,0;9.5,22.5981,0;-2,-3.4641,0;4,3.4641,0;9.5,17.5981,0;10.366,13.0981,0;10.366,7.0981,0;6,3.4641,0;-1.5,-4.3301,0;9.5,21.5981,0;5,3.4641,0;9.5,18.5981,0;10.366,12.0981,0;10.366,8.0981,0;9.5,20.5981,0;9.5,19.5981,0;10.366,11.0981,0;10.366,9.0981,0;10.366,10.0981,0;7.5,-.4019,0;9.5,3.5981,0;9.5,1.5981,0;6.5,-.4019,0;9.5,2.5981,0;5.5,-.4019,0;11.232,4.5981,0;8.5,4.3301,0;5.634,1.0981,0;9.5,-1.4019,0;7.366,1.0981,0;10.5,-.4019,0;9.5,4.5981,0;8.5,2.5981,0;8.5,-.4019,0;9.5,.5981,0;9.5,-.4019,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;-3.5,-1.7321,0;1.75,3.8971,0;9.067,15.3481,0;10.799,15.3481,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;10,23.5981,0;9,23.5981,0;9.5,24.0981,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-2.067,-2.3481,0;-2.933,-2.8481,0;3,2.9641,0;3,3.9641,0;10,16.5981,0;9,16.5981,0;9.866,14.0981,0;10.866,14.0981,0;10.866,6.0981,0;9.866,6.0981,0;7,3.9641,0;7,2.9641,0;-1.433,-5.4462,0;-.567,-4.9462,0;9,22.5981,0;10,22.5981,0;-1.567,-3.2141,0;-2.433,-3.7141,0;4,2.9641,0;4,3.9641,0;10,17.5981,0;9,17.5981,0;9.866,13.0981,0;10.866,13.0981,0;10.866,7.0981,0;9.866,7.0981,0;6,3.9641,0;6,2.9641,0;-1.933,-4.5801,0;-1.067,-4.0801,0;9,21.5981,0;10,21.5981,0;5,2.9641,0;5,3.9641,0;10,18.5981,0;9,18.5981,0;9.866,12.0981,0;10.866,12.0981,0;10.866,8.0981,0;9.866,8.0981,0;9,20.5981,0;10,20.5981,0;10,19.5981,0;9,19.5981,0;9.866,11.0981,0;10.866,11.0981,0;10.866,9.0981,0;9.866,9.0981,0;9.866,10.0981,0;10.866,10.0981,0;7.5,-.9019,0;7.5,.0981,0;10,3.5981,0;9,3.5981,0;9,1.5981,0;10,1.5981,0;6.5,-.9019,0;10,2.5981,0;5.25,.0311,0;5.25,-.8349,0;7.366,1.5981,0;10.75,-.8349,0;
DuplicatesChEBI187334_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187334_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187334_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187334_s0_p0.sdf