CompChem-Database: details for selected entry

ChEBI188169_s0_p0 (102521)

FormulaC43H84NO9P
MW790.11
InChIKeyZPEKOQXRNCSBFR-SBINUIPMNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms138
Number_Heavy_Atoms54
Number_Rings0
Number_Bonds137
Rotat_Bonds46
Unbranched_Chain22
Chiral_Centers2
ONatoms10
HB_Donor3
HB_Acceptor5
OpenEye_HB_Donors4
OpenEye_HB_Acceptors4
Lipinski_HB_Donors3
Lipinski_HB_Acceptors10
Lipinski_Violations2
XLogP30
XLogP11.39
logP13.1973
PSA164.42
MR227.186
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-610.13976
PM7_Total_Energy_ev-9441.53557
PM7_Electronic_Energy_ev-134219.61839
PM7_Dipole_Debye1.75591
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.308
PM7_LUMO_Energy_ev-0.473
PM7_COSMO_Area_square_ang715.99
PM7_COSMO_Volue_cubic_ang1158.17
PM7_Electron_Affinity_ev0.473
PM7_Ionization_Energy_ev9.308
PM7_Energy_Gap_ev8.835
PM7_Global_Hardness_ev4.4175
PM7_Global_Softness_ev0.22637238256932654
PM7_Chemical_Potential_ev-4.8905
PM7_Electronigativity_ev4.8905
PM7_Back_Donation_Energy_ev-1.104375
PM7_Electrophilicity_ev2.707073033389926
OPENEYE_Name(2~{S})-2-amino-3-[[(2~{R})-2-heptadecanoyloxy-3-[(~{Z})-icos-1-enoxy]propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILESC(=COCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCC/C=COC[C@@H](OC(=O)CCCCCCCCCCCCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)N)O
InChI1/C43H84NO9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-50-37-40(38-51-54(48,49)52-39-41(44)43(46)47)53-42(45)35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h34,36,40-41H,3-33,35,37-39,44H2,1-2H3,(H,46,47)(H,48,49)/f/h46,48H
InChI_3D1S/C43H84NO9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-50-37-40(38-51-54(48,49)52-39-41(44)43(46)47)53-42(45)35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h34,36,40-41H,3-33,35,37-39,44H2,1-2H3,(H,46,47)(H,48,49)/b36-34-/t40-,41+/m1/s1
AuxInfo1/1/N:6,5,10,9,14,13,18,17,22,21,26,25,30,29,34,33,37,36,38,35,31,27,32,23,28,19,24,15,20,11,16,7,12,1,8,2,40,41,39,43,42,3,4,44,45,46,48,47,49,50,53,52,51,54/E:(46,47)(48,49)/F:6,5,10,9,14,13,18,17,22,21,26,25,30,29,34,33,37,36,38,35,31,27,32,23,28,19,24,15,20,11,16,7,12,1,8,2,40,41,39,43,42,3,4,44,45,48,46,49,47,50,53,52,51,54/rA:138cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32s33;s34;s35s37;;;;s4s39;s40s41;s42;d3;d4;;s4;;s2s40;s3s43;s39;s41;d47s49s52s53;s1;s2;s5;s5;s5;s6;s6;s6;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;s43;s44;s44;s48;s49;/rC:;-.5,-.866,0;.7321,-3.4641,0;.5981,-6.6962,0;14.5885,-11.4641,0;-9,15.5885,0;-.5,.866,0;1.5981,-3.9641,0;13.7224,-10.9641,0;-8.5,14.7224,0;-1,1.7321,0;2.4641,-4.4641,0;12.8564,-10.4641,0;-8,13.8564,0;-1.5,2.5981,0;3.3301,-4.9641,0;11.9904,-9.9641,0;-7.5,12.9904,0;-2,3.4641,0;4.1962,-5.4641,0;11.1244,-9.4641,0;-7,12.1244,0;-2.5,4.3301,0;5.0622,-5.9641,0;10.2583,-8.9641,0;-6.5,11.2583,0;-3,5.1962,0;5.9282,-6.4641,0;9.3923,-8.4641,0;-6,10.3923,0;-3.5,6.0622,0;6.7942,-6.9641,0;8.5263,-7.9641,0;-5.5,9.5263,0;-4,6.9282,0;7.6603,-7.4641,0;-5,8.6603,0;-4.5,7.7942,0;-.768,-7.0622,0;-.5,-2.5981,0;-1.5,-4.3301,0;.0981,-7.5622,0;-1,-3.4641,0;.9641,-8.0622,0;.7321,-2.4641,0;1.5981,-6.6962,0;-3,-6.9282,0;.0981,-5.8301,0;-3.366,-5.5622,0;0,-1.7321,0;-.134,-3.9641,0;-1.634,-6.5622,0;-2,-5.1962,0;-2.5,-6.0622,0;.5,0,0;-1,-.866,0;14.8385,-11.0311,0;14.3385,-11.8971,0;15.0215,-11.7141,0;-8.567,15.8385,0;-9.433,15.3385,0;-9.25,16.0215,0;-.933,.616,0;-.067,1.116,0;1.8481,-3.5311,0;1.3481,-4.3971,0;13.4724,-11.3971,0;13.9724,-10.5311,0;-8.933,14.4724,0;-8.067,14.9724,0;-1.433,1.4821,0;-.567,1.9821,0;2.7141,-4.0311,0;2.2141,-4.8971,0;12.6064,-10.8971,0;13.1064,-10.0311,0;-8.433,13.6064,0;-7.567,14.1064,0;-1.933,2.3481,0;-1.067,2.8481,0;3.5801,-4.5311,0;3.0801,-5.3971,0;11.7404,-10.3971,0;12.2404,-9.5311,0;-7.933,12.7404,0;-7.067,13.2404,0;-2.433,3.2141,0;-1.567,3.7141,0;4.4462,-5.0311,0;3.9462,-5.8971,0;10.8744,-9.8971,0;11.3744,-9.0311,0;-7.433,11.8744,0;-6.567,12.3744,0;-2.933,4.0801,0;-2.067,4.5801,0;5.3122,-5.5311,0;4.8122,-6.3971,0;10.0083,-9.3971,0;10.5083,-8.5311,0;-6.933,11.0083,0;-6.067,11.5083,0;-2.567,5.4462,0;-3.433,4.9462,0;6.1782,-6.0311,0;5.6782,-6.8971,0;9.1423,-8.8971,0;9.6423,-8.0311,0;-6.433,10.1423,0;-5.567,10.6423,0;-3.067,6.3122,0;-3.933,5.8122,0;7.0442,-6.5311,0;6.5442,-7.3971,0;8.2763,-8.3971,0;8.7763,-7.5311,0;-5.933,9.2763,0;-5.067,9.7763,0;-3.567,7.1782,0;-4.433,6.6782,0;7.9103,-7.0311,0;7.4103,-7.8971,0;-5.433,8.4103,0;-4.567,8.9103,0;-4.067,8.0442,0;-4.933,7.5442,0;-1.018,-7.4952,0;-.518,-6.6292,0;-.933,-2.3481,0;-.067,-2.8481,0;-1.067,-4.5801,0;-1.933,-4.0801,0;-.1519,-7.9952,0;-1.433,-3.2141,0;1.3971,-7.8122,0;.9641,-8.5622,0;.3481,-5.3971,0;-3.799,-5.8122,0;
DuplicatesChEBI188169_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188169_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188169_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188169_s0_p0.sdf