CompChem-Database: details for selected entry

ChEBI188117_s0_p0 (102481)

FormulaC39H77N2O7P
MW717.02
InChIKeyDBIVPDMDBTWMSA-WXBRNBPYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms126
Number_Heavy_Atoms49
Number_Rings0
Number_Bonds125
Rotat_Bonds41
Unbranched_Chain20
Chiral_Centers3
ONatoms9
HB_Donor5
HB_Acceptor5
OpenEye_HB_Donors6
OpenEye_HB_Acceptors5
Lipinski_HB_Donors5
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP11.08
logP10.6713
PSA161.15
MR208.667
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-480.45638
PM7_Total_Energy_ev-8450.76539
PM7_Electronic_Energy_ev-85339.41364
PM7_Dipole_Debye8.18223
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.676
PM7_LUMO_Energy_ev-0.6
PM7_COSMO_Area_square_ang875.09
PM7_COSMO_Volue_cubic_ang997.8
PM7_Electron_Affinity_ev0.6
PM7_Ionization_Energy_ev9.676
PM7_Energy_Gap_ev9.076
PM7_Global_Hardness_ev4.538
PM7_Global_Softness_ev0.22036139268400176
PM7_Chemical_Potential_ev-5.138
PM7_Electronigativity_ev5.138
PM7_Back_Donation_Energy_ev-1.1345
PM7_Electrophilicity_ev2.9086650506831204
OPENEYE_Name2-aminoethyl [(2~{S},3~{S},4~{E},6~{E})-3-hydroxy-2-[[(2~{S})-2-hydroxydocosanoyl]amino]pentadeca-4,6-dienyl] hydrogen phosphate
SMILESC(=CCCCCCCCC)C=CC(C(COP(=O)(O)OCCN)NC(=O)C(CCCCCCCCCCCCCCCCCCCC)O)O
Canonical_SMILESCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)N[C@H]([C@H](/C=C/C=C/CCCCCCCC)O)CO[P@](=O)(OCCN)O)O
InChI1/C39H77N2O7P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-38(43)39(44)41-36(35-48-49(45,46)47-34-33-40)37(42)31-29-27-25-23-14-12-10-8-6-4-2/h25,27,29,31,36-38,42-43H,3-24,26,28,30,32-35,40H2,1-2H3,(H,41,44)(H,45,46)/f/h41,45H
InChI_3D1S/C39H77N2O7P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-38(43)39(44)41-36(35-48-49(45,46)47-34-33-40)37(42)31-29-27-25-23-14-12-10-8-6-4-2/h25,27,29,31,36-38,42-43H,3-24,26,28,30,32-35,40H2,1-2H3,(H,41,44)(H,45,46)/b27-25+,31-29+/t36-,37-,38-/m0/s1
AuxInfo1/1/N:7,6,10,9,13,12,16,15,18,17,19,14,20,11,21,22,23,24,25,26,27,28,8,29,3,30,1,31,2,32,4,33,34,35,36,39,37,38,5,40,41,44,45,42,43,46,47,48,49/E:(45,46)/F:7,6,10,9,13,12,16,15,18,17,19,14,20,11,21,22,23,24,25,26,27,28,8,29,3,30,1,31,2,32,4,33,34,35,36,39,37,38,5,40,41,44,45,42,46,43,47,48,49/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;;s3;s6;s7;s8;s9;s10;s11;s12;s13;s14s15;s16;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;;s34;;s4;s5s33;s36s37;s34;s5s39;d5;;s37;s38;;s35;s36;d43s46s47s48;s1;s2;s3;s4;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;s38;s39;s40;s40;s41;s44;s45;s46;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-2.7321,-3.4641,0;3.5,7.7942,0;-20.9186,7.0359,0;0,1.7321,0;3,6.9282,0;-20.0526,6.5359,0;.5,2.5981,0;2.5,6.0622,0;-19.1865,6.0359,0;1,3.4641,0;2,5.1962,0;-18.3205,5.5359,0;1.5,4.3301,0;-17.4545,5.0359,0;-16.5885,4.5359,0;-15.7224,4.0359,0;-14.8564,3.5359,0;-13.9904,3.0359,0;-13.1244,2.5359,0;-12.2583,2.0359,0;-11.3923,1.5359,0;-10.5263,1.0359,0;-9.6603,.5359,0;-8.7942,.0359,0;-7.9282,-.4641,0;-7.0622,-.9641,0;-6.1962,-1.4641,0;-5.3301,-1.9641,0;-4.4641,-2.4641,0;.0981,-7.5622,0;-.768,-7.0622,0;-1.5,-4.3301,0;-.5,-2.5981,0;-3.5981,-2.9641,0;-1,-3.4641,0;.9641,-8.0622,0;-1.866,-2.9641,0;-2.7321,-4.4641,0;-3,-6.9282,0;.366,-3.0981,0;-4.0981,-3.8301,0;-3.366,-5.5622,0;-1.634,-6.5622,0;-2,-5.1962,0;-2.5,-6.0622,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;3.067,8.0442,0;3.933,7.5442,0;3.75,8.2272,0;-21.1686,6.6029,0;-20.6686,7.4689,0;-21.3516,7.2859,0;-.433,1.9821,0;.433,1.4821,0;3.433,6.6782,0;2.567,7.1782,0;-19.8026,6.9689,0;-20.3026,6.1029,0;.067,2.8481,0;.933,2.3481,0;2.933,5.8122,0;2.067,6.3122,0;-18.9365,6.4689,0;-19.4365,5.6029,0;.567,3.7141,0;1.433,3.2141,0;2.433,4.9462,0;1.567,5.4462,0;-18.0705,5.9689,0;-18.5705,5.1029,0;1.067,4.5801,0;1.933,4.0801,0;-17.2045,5.4689,0;-17.7045,4.6029,0;-16.3385,4.9689,0;-16.8385,4.1029,0;-15.4724,4.4689,0;-15.9724,3.6029,0;-14.6064,3.9689,0;-15.1064,3.1029,0;-13.7404,3.4689,0;-14.2404,2.6029,0;-12.8744,2.9689,0;-13.3744,2.1029,0;-12.0083,2.4689,0;-12.5083,1.6029,0;-11.1423,1.9689,0;-11.6423,1.1029,0;-10.2763,1.4689,0;-10.7763,.6029,0;-9.4103,.9689,0;-9.9103,.1029,0;-8.5442,.4689,0;-9.0442,-.3971,0;-7.6782,-.0311,0;-8.1782,-.8971,0;-6.8122,-.5311,0;-7.3122,-1.3971,0;-5.9462,-1.0311,0;-6.4462,-1.8971,0;-5.0801,-1.5311,0;-5.5801,-2.3971,0;-4.2141,-2.0311,0;-4.7141,-2.8971,0;.3481,-7.1292,0;-.1519,-7.9952,0;-1.018,-7.4952,0;-.518,-6.6292,0;-1.067,-4.5801,0;-1.933,-4.0801,0;-.933,-2.3481,0;-3.3481,-2.5311,0;-.567,-3.7141,0;1.3971,-7.8122,0;.9641,-8.5622,0;-1.866,-2.4641,0;.799,-2.8481,0;-3.8481,-4.2631,0;-3.799,-5.8122,0;
DuplicatesChEBI188117_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188117_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188117_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188117_s0_p0.sdf