CompChem-Database: details for selected entry

ChEBI184236_s0_p0 (98966)

FormulaC44H84NO10P
MW818.12
InChIKeyOBVIJGGEHHPAMK-ADLPPCJZNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms140
Number_Heavy_Atoms56
Number_Rings0
Number_Bonds139
Rotat_Bonds47
Unbranched_Chain19
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP10.83
logP12.7664
PSA181.49
MR232.193
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-657.15937
PM7_Total_Energy_ev-9860.2392
PM7_Electronic_Energy_ev-130399.53043
PM7_Dipole_Debye2.9419
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.692
PM7_LUMO_Energy_ev-0.759
PM7_COSMO_Area_square_ang787.17
PM7_COSMO_Volue_cubic_ang1155.7
PM7_Electron_Affinity_ev0.759
PM7_Ionization_Energy_ev9.692
PM7_Energy_Gap_ev8.933
PM7_Global_Hardness_ev4.4665
PM7_Global_Softness_ev0.2238889510802642
PM7_Chemical_Potential_ev-5.2255
PM7_Electronigativity_ev5.2255
PM7_Back_Donation_Energy_ev-1.116625
PM7_Electrophilicity_ev3.0567390854136347
OPENEYE_Name(2~{S})-2-amino-3-[hydroxy-[(2~{R})-3-icosanoyloxy-2-[(~{Z})-octadec-9-enoyl]oxy-propoxy]phosphoryl]oxy-propanoic acid
SMILESC(=CCCCCCCCC)CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(C(=O)O)N
Canonical_SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C/CCCCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)N)O
InChI1/C44H84NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h18,21,40-41H,3-17,19-20,22-39,45H2,1-2H3,(H,48,49)(H,50,51)/f/h48,50H
InChI_3D1S/C44H84NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h18,21,40-41H,3-17,19-20,22-39,45H2,1-2H3,(H,48,49)(H,50,51)/b21-18-/t40-,41+/m1/s1
AuxInfo1/1/N:7,6,13,12,19,18,25,24,29,27,31,21,33,15,35,9,37,2,39,38,1,36,34,8,32,14,30,20,28,26,22,23,16,17,10,11,41,42,40,44,43,3,4,5,45,46,47,48,50,49,51,52,55,54,53,56/E:(48,49)(50,51)/F:7,6,13,12,19,18,25,24,29,27,31,21,33,15,35,9,37,2,39,38,1,36,34,8,32,14,30,20,28,26,22,23,16,17,10,11,41,42,40,44,43,3,4,5,45,46,47,50,48,51,49,52,55,54,53,56/rA:140cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;s1;s2;s3;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s23;s21s24;s22;s25;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37s38;;;;s5s40;s41s42;s43;d3;d4;d5;;s5;;s3s41;s4s44;s40;s42;d49s51s54s55;s1;s2;s6;s6;s6;s7;s7;s7;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;s44;s45;s45;s50;s51;/rC:;-.5,-.866,0;.2321,6.3301,0;-2.634,6.5622,0;-6.732,8.6603,0;-8.5,-.866,0;9.732,-10.1244,0;-.5,.866,0;-1.5,-.866,0;.7321,5.4641,0;-3.5,6.0622,0;-7.5,-.866,0;9.232,-9.2583,0;-1,1.7321,0;-2.5,-.866,0;1.2321,4.5981,0;-3,5.1962,0;-6.5,-.866,0;8.732,-8.3923,0;-1.5,2.5981,0;-3.5,-.866,0;1.7321,3.7321,0;-2.5,4.3301,0;-5.5,-.866,0;8.232,-7.5263,0;-2,3.4641,0;-4.5,-.866,0;2.2321,2.866,0;7.732,-6.6603,0;2.7321,2,0;7.232,-5.7942,0;3.232,1.134,0;6.732,-4.9282,0;3.732,.2679,0;6.232,-4.0622,0;4.232,-.5981,0;5.732,-3.1962,0;4.732,-1.4641,0;5.232,-2.3301,0;-5,9.6603,0;-1.2679,7.1962,0;-2.2679,8.9282,0;-5.866,9.1603,0;-1.7679,8.0622,0;-6.366,10.0263,0;.7321,7.1962,0;-1.7679,6.0622,0;-7.5981,9.1603,0;-3.7679,11.5263,0;-6.732,7.6603,0;-2.4019,11.1603,0;-.7679,6.3301,0;-2.634,7.5622,0;-4.134,10.1603,0;-2.7679,9.7942,0;-3.2679,10.6603,0;.5,0,0;-.25,-1.299,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;10.1651,-9.8744,0;9.299,-10.3744,0;9.982,-10.5574,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;1.1651,5.7141,0;.299,5.2141,0;-3.933,5.8122,0;-3.75,6.4952,0;-7.5,-.366,0;-7.5,-1.366,0;8.799,-9.5083,0;9.6651,-9.0083,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;1.6651,4.8481,0;.799,4.3481,0;-2.567,5.4462,0;-3.433,4.9462,0;-6.5,-.366,0;-6.5,-1.366,0;8.299,-8.6423,0;9.1651,-8.1423,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-1.366,0;-3.5,-.366,0;2.1651,3.982,0;1.299,3.4821,0;-2.067,4.5801,0;-2.933,4.0801,0;-5.5,-.366,0;-5.5,-1.366,0;7.799,-7.7763,0;8.6651,-7.2763,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-1.366,0;-4.5,-.366,0;2.6651,3.116,0;1.799,2.616,0;7.299,-6.9103,0;8.1651,-6.4103,0;3.1651,2.25,0;2.299,1.75,0;6.799,-6.0442,0;7.6651,-5.5442,0;3.6651,1.384,0;2.799,.884,0;6.299,-5.1782,0;7.1651,-4.6782,0;4.1651,.5179,0;3.299,.0179,0;5.799,-4.3122,0;6.6651,-3.8122,0;4.6651,-.3481,0;3.799,-.8481,0;5.299,-3.4462,0;6.1651,-2.9462,0;5.1651,-1.2141,0;4.299,-1.7141,0;4.799,-2.5801,0;5.6651,-2.0801,0;-5.25,10.0933,0;-4.75,9.2272,0;-.8349,7.4462,0;-1.701,6.9462,0;-2.701,8.6782,0;-1.8349,9.1782,0;-5.616,8.7272,0;-1.3349,8.3122,0;-6.866,10.0263,0;-6.116,10.4593,0;-7.1651,7.4103,0;-2.4019,11.6603,0;
DuplicatesChEBI184236_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184236_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184236_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184236_s0_p0.sdf