CompChem-Database: details for selected entry

ChEBI191100_s0_p7 (104962)

FormulaC43H76NO8P
MW766.05
InChIKeyHKWJONJWEPKVTD-UWJYMYAYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms130
Number_Heavy_Atoms53
Number_Rings0
Number_Bonds129
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
XLogP9.98
logP10.2203
PSA148.97
MR225.463
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-414.62918
PM7_Total_Energy_ev-9033.32924
PM7_Electronic_Energy_ev-111467.2833
PM7_Dipole_Debye9.40866
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.791
PM7_LUMO_Energy_ev0.28
PM7_COSMO_Area_square_ang798.37
PM7_COSMO_Volue_cubic_ang1071.43
PM7_Electron_Affinity_ev-0.28
PM7_Ionization_Energy_ev8.791
PM7_Energy_Gap_ev9.071
PM7_Global_Hardness_ev4.5355
PM7_Global_Softness_ev0.22048285745783266
PM7_Chemical_Potential_ev-4.2555
PM7_Electronigativity_ev4.2555
PM7_Back_Donation_Energy_ev-1.133875
PM7_Electrophilicity_ev1.9963929280123471
OPENEYE_Name2-azaniumylethyl [(2~{S})-3-hexadecoxy-2-[(4~{Z},7~{Z},10~{R},11~{E},13~{Z},16~{Z},19~{Z})-10-hydroxydocosa-4,7,11,13,16,19-hexaenoyl]oxy-propyl] phosphate
SMILESC(=CCC=CCC=CCC)C=CC(CC=CCC=CCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[NH3+])O
Canonical_SMILESCCCCCCCCCCCCCCCCOC[C@H](OC(=O)CC/C=CC/C=CC[C@H](/C=C/C=CC/C=CC/C=CCC)O)CO[P@](=O)(OCC[NH3+])O
InChI1/C43H76NO8P/c1-3-5-7-9-11-13-15-16-17-18-20-24-28-32-37-49-39-42(40-51-53(47,48)50-38-36-44)52-43(46)35-31-27-23-22-26-30-34-41(45)33-29-25-21-19-14-12-10-8-6-4-2/h6,8,12,14,21,23,25-27,29-30,33,41-42,45H,3-5,7,9-11,13,15-20,22,24,28,31-32,34-40,44H2,1-2H3,(H,47,48)/f/h44H
InChI_3D1S/C43H76NO8P/c1-3-5-7-9-11-13-15-16-17-18-20-24-28-32-37-49-39-42(40-51-53(47,48)50-38-36-44)52-43(46)35-31-27-23-22-26-30-34-41(45)33-29-25-21-19-14-12-10-8-6-4-2/h6,8,12,14,21,23,25-27,29-30,33,41-42,45H,3-5,7,9-11,13,15-20,22,24,28,31-32,34-40,44H2,1-2H3,(H,47,48)/p+1/b8-6-,14-12-,25-21-,27-23-,30-26-,33-29+/t41-,42-/m0/s1
AuxInfo1/1/N:15,14,23,19,24,10,25,7,26,17,27,6,28,5,29,30,31,32,16,33,3,18,8,34,1,9,11,35,2,12,20,36,4,21,22,37,38,39,40,41,42,43,13,44,47,45,46,48,50,51,52,49,53/E:(47,48)/F:m/E:m/rA:129cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;;;w7;w8;w9;;;;s3s5;s6s7;s8s9;s10s14;s11;s12;s13s20;s15;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;;s36;s37;;;s4s21;s40s41;s37;d13;;s42;;s13s43;s38s40;s39;s41;d46s48s51s52;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;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;s43;s44;s44;s47;s44;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-2.5,.866,0;-3,1.7321,0;-5,1.7321,0;-3.5,-6.0622,0;-2.5,-4.3301,0;-5.5,2.5981,0;-4.5,-6.0622,0;-1.5,-4.3301,0;-6,-8.6603,0;-7.5,2.5981,0;-21.5885,-1.3923,0;-1.5,.866,0;-4,1.7321,0;-3,-5.1962,0;-6.5,2.5981,0;-5,-6.9282,0;-1,-3.4641,0;-5.5,-7.7942,0;-20.7224,-1.8923,0;-19.8564,-2.3923,0;-18.9904,-2.8923,0;-18.1244,-3.3923,0;-17.2583,-3.8923,0;-16.3923,-4.3923,0;-15.5263,-4.8923,0;-14.6603,-5.3923,0;-13.7942,-5.8923,0;-12.9282,-6.3923,0;-12.0622,-6.8923,0;-11.1962,-7.3923,0;-10.3301,-7.8923,0;-9.4641,-8.3923,0;-.8039,-13.3923,0;-8.5981,-8.8923,0;-1.6699,-12.8923,0;-6.866,-9.8923,0;-5.134,-10.8923,0;-.5,-2.5981,0;-6,-10.3923,0;.0622,-13.8923,0;-7,-8.6603,0;-2.9019,-11.0263,0;.366,-3.0981,0;-3.9019,-12.7583,0;-5.5,-9.5263,0;-7.7321,-9.3923,0;-2.5359,-12.3923,0;-4.268,-11.3923,0;-3.4019,-11.8923,0;.5,0,0;-1,-.866,0;-.25,1.299,0;.5,-1.7321,0;-2.75,.433,0;-2.75,2.1651,0;-5.25,1.299,0;-3.25,-6.4952,0;-2.75,-3.8971,0;-5.25,3.0311,0;-4.75,-5.6292,0;-1.25,-4.7631,0;-7.5,2.0981,0;-7.5,3.0981,0;-8,2.5981,0;-21.8385,-1.8253,0;-21.3385,-.9593,0;-22.0215,-1.1423,0;-1.5,1.366,0;-1.5,.366,0;-4,1.2321,0;-4,2.2321,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-6.5,2.0981,0;-6.5,3.0981,0;-4.567,-7.1782,0;-5.433,-6.6782,0;-1.433,-3.2141,0;-.567,-3.7141,0;-5.933,-7.5442,0;-5.067,-8.0442,0;-20.4724,-1.4593,0;-20.9724,-2.3253,0;-19.6064,-1.9593,0;-20.1064,-2.8253,0;-18.7404,-2.4593,0;-19.2404,-3.3253,0;-17.8744,-2.9593,0;-18.3744,-3.8253,0;-17.0083,-3.4593,0;-17.5083,-4.3253,0;-16.1423,-3.9593,0;-16.6423,-4.8253,0;-15.2763,-4.4593,0;-15.7763,-5.3253,0;-14.4103,-4.9593,0;-14.9103,-5.8253,0;-13.5442,-5.4593,0;-14.0442,-6.3253,0;-12.6782,-5.9593,0;-13.1782,-6.8253,0;-11.8122,-6.4593,0;-12.3122,-7.3253,0;-10.9462,-6.9593,0;-11.4462,-7.8253,0;-10.0801,-7.4593,0;-10.5801,-8.3253,0;-9.2141,-7.9593,0;-9.7141,-8.8253,0;-.5539,-12.9593,0;-1.0539,-13.8253,0;-8.3481,-8.4593,0;-8.8481,-9.3253,0;-1.9199,-13.3253,0;-1.4199,-12.4593,0;-7.116,-10.3253,0;-6.616,-9.4593,0;-4.884,-10.4593,0;-5.384,-11.3253,0;-.933,-2.3481,0;-6.25,-10.8253,0;.3122,-13.4593,0;-.1878,-14.3253,0;.799,-2.8481,0;.4952,-14.1423,0;
DuplicatesChEBI191100_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191100_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191100_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191100_s0_p7.sdf