CompChem-Database: details for selected entry

ChEBI191102_s0_p7 (104965)

FormulaC41H76NO8P
MW742.03
InChIKeySTAPRPTUZGZBLD-UBYUDQPVNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms128
Number_Heavy_Atoms51
Number_Rings0
Number_Bonds127
Rotat_Bonds41
Unbranched_Chain18
Chiral_Centers2
ONatoms9
HB_Donor3
HB_Acceptor4
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors2
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP10.3
logP9.8881
PSA148.97
MR216.797
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-469.98893
PM7_Total_Energy_ev-8789.34638
PM7_Electronic_Energy_ev-108176.04415
PM7_Dipole_Debye6.25432
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.802
PM7_LUMO_Energy_ev0.088
PM7_COSMO_Area_square_ang763.57
PM7_COSMO_Volue_cubic_ang1033.22
PM7_Electron_Affinity_ev-0.088
PM7_Ionization_Energy_ev8.802
PM7_Energy_Gap_ev8.89
PM7_Global_Hardness_ev4.445
PM7_Global_Softness_ev0.2249718785151856
PM7_Chemical_Potential_ev-4.357
PM7_Electronigativity_ev4.357
PM7_Back_Donation_Energy_ev-1.11125
PM7_Electrophilicity_ev2.135371091113611
OPENEYE_Name2-azaniumylethyl [(2~{S})-3-hexadecoxy-2-[(5~{Z},8~{Z},10~{E},12~{S},14~{Z})-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-propyl] phosphate
SMILESC(=CCC=CCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[NH3+])C=CC(CC=CCCCCC)O
Canonical_SMILESCCCCCCCCCCCCCCCCOC[C@H](OC(=O)CCC/C=CC/C=CC=C[C@H](C/C=CCCCCC)O)CO[P@](=O)(OCC[NH3+])O
InChI1/C41H76NO8P/c1-3-5-7-9-11-12-13-14-15-16-19-22-26-30-35-47-37-40(38-49-51(45,46)48-36-34-42)50-41(44)33-29-25-21-18-17-20-24-28-32-39(43)31-27-23-10-8-6-4-2/h18,20-21,23-24,27-28,32,39-40,43H,3-17,19,22,25-26,29-31,33-38,42H2,1-2H3,(H,45,46)/f/h42H
InChI_3D1S/C41H76NO8P/c1-3-5-7-9-11-12-13-14-15-16-19-22-26-30-35-47-37-40(38-49-51(45,46)48-36-34-42)50-41(44)33-29-25-21-18-17-20-24-28-32-39(43)31-27-23-10-8-6-4-2/h18,20-21,23-24,27-28,32,39-40,43H,3-17,19,22,25-26,29-31,33-38,42H2,1-2H3,(H,45,46)/p+1/b21-18-,24-20-,27-23-,32-28+/t39-,40-/m0/s1
AuxInfo1/1/N:11,10,18,17,22,21,23,20,24,14,25,26,27,28,29,30,12,5,31,3,6,32,7,1,13,33,8,2,19,34,15,4,16,35,36,37,38,39,40,41,9,42,45,43,44,46,48,49,50,47,51/E:(45,46)/F:m/E:m/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;w7;;;;s3s5;s6;s7;s8;s9;s10;s11;s13s16;s14;s17s20;s18;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;;s34;s35;;;s4s15;s38s39;s35;d9;;s40;;s9s41;s36s38;s37;s39;d44s46s49s50;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s10;s11;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;s41;s42;s42;s45;s42;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;1.5,2.5981,0;-2.5,-4.3301,0;-3,-3.4641,0;3.5,6.0622,0;-5,-8.6603,0;-10.5884,15.9282,0;0,1.7321,0;2,3.4641,0;-3,-5.1962,0;-2.5,-2.5981,0;3,5.1962,0;-4.5,-7.7942,0;-9.7224,15.4282,0;2.5,4.3301,0;-3.5,-6.0622,0;-4,-6.9282,0;-8.8564,14.9282,0;-7.9904,14.4282,0;-7.1243,13.9282,0;-6.2583,13.4282,0;-5.3923,12.9282,0;-4.5263,12.4282,0;-3.6602,11.9282,0;-2.7942,11.4282,0;-1.9282,10.9282,0;-1.0622,10.4282,0;-.1962,9.9282,0;.6699,9.4282,0;1.5359,8.9282,0;10.1962,3.9282,0;2.4019,8.4282,0;9.3301,4.4282,0;4.134,7.4282,0;5.866,6.4282,0;-2,-1.7321,0;5,6.9282,0;11.0622,3.4282,0;3,6.9282,0;7.0981,4.5622,0;-2.866,-1.2321,0;8.0981,6.2942,0;4.5,6.0622,0;3.268,7.9282,0;8.4641,4.9282,0;6.7321,5.9282,0;7.5981,5.4282,0;.5,0,0;-.25,-1.299,0;-1,.866,0;-1.75,-.433,0;.25,3.0311,0;1.75,2.1651,0;-2,-4.3301,0;-3.5,-3.4641,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-5.25,-9.0933,0;-10.8384,15.4952,0;-10.3384,16.3612,0;-11.0215,16.1782,0;-.433,1.9821,0;.433,1.4821,0;1.567,3.7141,0;2.433,3.2141,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.067,-2.8481,0;-2.933,-2.3481,0;3.433,4.9462,0;2.567,5.4462,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-9.4724,15.8612,0;-9.9724,14.9952,0;2.067,4.5801,0;2.933,4.0801,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-8.6064,15.3612,0;-9.1064,14.4952,0;-7.7404,14.8612,0;-8.2404,13.9952,0;-6.8743,14.3612,0;-7.3744,13.4952,0;-6.0083,13.8612,0;-6.5083,12.9952,0;-5.1423,13.3612,0;-5.6423,12.4952,0;-4.7763,11.9952,0;-4.2763,12.8612,0;-3.9102,11.4952,0;-3.4102,12.3612,0;-3.0442,10.9952,0;-2.5442,11.8612,0;-2.1782,10.4952,0;-1.6782,11.3612,0;-1.3122,9.9952,0;-.8122,10.8612,0;-.4462,9.4952,0;.0539,10.3612,0;.4199,8.9952,0;.9199,9.8612,0;1.2859,8.4952,0;1.7859,9.3612,0;9.9462,3.4952,0;10.4462,4.3612,0;2.1519,7.9952,0;2.6519,8.8612,0;9.5801,4.8612,0;9.0801,3.9952,0;4.384,7.8612,0;3.884,6.9952,0;5.616,5.9952,0;6.116,6.8612,0;-1.567,-1.9821,0;5.25,7.3612,0;10.8122,2.9952,0;11.3122,3.8612,0;-2.866,-.7321,0;11.4952,3.1782,0;
DuplicatesChEBI191102_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191102_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191102_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191102_s0_p7.sdf