CompChem-Database: details for selected entry

ChEBI183629_s0_p0 (98431)

FormulaC43H80NO9P
MW786.08
InChIKeyQPGZOKDJJCDLTE-SBINUIPMNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms134
Number_Heavy_Atoms54
Number_Rings0
Number_Bonds133
Rotat_Bonds44
Unbranched_Chain22
Chiral_Centers2
ONatoms10
HB_Donor3
HB_Acceptor5
OpenEye_HB_Donors4
OpenEye_HB_Acceptors4
Lipinski_HB_Donors3
Lipinski_HB_Acceptors10
Lipinski_Violations2
XLogP30
XLogP9.68
logP12.7493
PSA164.42
MR226.238
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-560.56681
PM7_Total_Energy_ev-9386.04158
PM7_Electronic_Energy_ev-129169.83696
PM7_Dipole_Debye3.03886
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.325
PM7_LUMO_Energy_ev-0.601
PM7_COSMO_Area_square_ang706.71
PM7_COSMO_Volue_cubic_ang1146.3
PM7_Electron_Affinity_ev0.601
PM7_Ionization_Energy_ev9.325
PM7_Energy_Gap_ev8.724
PM7_Global_Hardness_ev4.362
PM7_Global_Softness_ev0.22925263640531865
PM7_Chemical_Potential_ev-4.963
PM7_Electronigativity_ev4.963
PM7_Back_Donation_Energy_ev-1.0905
PM7_Electrophilicity_ev2.8234031407611186
OPENEYE_Name(2~{S})-2-amino-3-[[(2~{R})-2-[(9~{Z},12~{Z})-heptadeca-9,12-dienoyl]oxy-3-[(~{Z})-icos-1-enoxy]propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILESC(=CCCCC)CC=CCCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(C(=O)O)N
Canonical_SMILESCCCCCCCCCCCCCCCCCC/C=COC[C@@H](OC(=O)CCCCCCC/C=CC/C=CCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)N)O
InChI1/C43H80NO9P/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/h10,12,16,18,34,36,40-41H,3-9,11,13-15,17,19-33,35,37-39,44H2,1-2H3,(H,46,47)(H,48,49)/f/h46,48H
InChI_3D1S/C43H80NO9P/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/h10,12,16,18,34,36,40-41H,3-9,11,13-15,17,19-33,35,37-39,44H2,1-2H3,(H,46,47)(H,48,49)/b12-10-,18-16-,36-34-/t40-,41+/m1/s1
AuxInfo1/1/N:10,9,17,16,22,18,26,12,29,3,31,1,33,11,35,2,37,4,38,36,34,32,13,30,19,28,23,24,27,20,25,14,21,5,15,6,40,41,39,43,42,7,8,44,45,46,48,47,49,50,53,52,51,54/E:(46,47)(48,49)/F:10,9,17,16,22,18,26,12,29,3,31,1,33,11,35,2,37,4,38,36,34,32,13,30,19,28,23,24,27,20,25,14,21,5,15,6,40,41,39,43,42,7,8,44,45,48,46,49,47,50,53,52,51,54/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;s1s2;s3;s4;s5;s7;s9;s10;s12s16;s13;s14;s15;s17;s19;s20;s21;s22;s23s25;s24;s26;s28;s29;s30;s31;s32;s33;s34;s35;s36s37;;;;s8s39;s40s41;s42;d7;d8;;s8;;s6s40;s7s43;s39;s41;d47s49s52s53;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;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:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-3.4019,12.8923,0;-4.2679,12.3923,0;-4.5,9.5263,0;-6.232,6.7942,0;1.5,-4.3301,0;12.1865,3.8923,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-2.5359,12.3923,0;-4,8.6603,0;1,-3.4641,0;11.3205,4.3923,0;.5,-2.5981,0;-1.5,4.3301,0;-1.6699,11.8923,0;-3.5,7.7942,0;10.4545,4.8923,0;-2,5.1962,0;-.8038,11.3923,0;-3,6.9282,0;9.5885,5.3923,0;-2.5,6.0622,0;.0622,10.8923,0;8.7224,5.8923,0;.9282,10.3923,0;7.8564,6.3923,0;1.7942,9.8923,0;6.9904,6.8923,0;2.6603,9.3923,0;6.1244,7.3923,0;3.5263,8.8923,0;5.2583,7.8923,0;4.3923,8.3923,0;-7.5981,7.1603,0;-5.134,10.8923,0;-6.866,9.8923,0;-7.0981,6.2942,0;-6,10.3923,0;-6.5981,5.4282,0;-4,10.3923,0;-5.366,6.2942,0;-9.4641,8.3923,0;-6.232,7.7942,0;-9.0981,9.7583,0;-4.2679,11.3923,0;-5.5,9.5263,0;-8.0981,8.0263,0;-7.732,9.3923,0;-8.5981,8.8923,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;-3.4019,13.3923,0;-4.701,12.6423,0;1.067,-4.5801,0;1.933,-4.0801,0;1.75,-4.7631,0;11.9365,3.4593,0;12.4365,4.3253,0;12.6196,3.6423,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-2.7859,11.9593,0;-2.2859,12.8253,0;-3.567,8.9103,0;-4.433,8.4103,0;1.433,-3.2141,0;.567,-3.7141,0;11.5705,4.8253,0;11.0705,3.9593,0;.933,-2.3481,0;.067,-2.8481,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.9199,11.4593,0;-1.4199,12.3253,0;-3.067,8.0442,0;-3.933,7.5442,0;10.7045,5.3253,0;10.2045,4.4593,0;-2.433,4.9462,0;-1.567,5.4462,0;-1.0538,10.9593,0;-.5538,11.8253,0;-2.567,7.1782,0;-3.433,6.6782,0;9.8385,5.8253,0;9.3385,4.9593,0;-2.933,5.8122,0;-2.067,6.3122,0;-.1878,10.4593,0;.3122,11.3253,0;8.9724,6.3253,0;8.4724,5.4593,0;.6782,9.9593,0;1.1782,10.8253,0;8.1064,6.8253,0;7.6064,5.9593,0;1.5442,9.4593,0;2.0442,10.3253,0;7.2404,7.3253,0;6.7404,6.4593,0;2.4103,8.9593,0;2.9103,9.8253,0;6.3744,7.8253,0;5.8744,6.9593,0;3.2763,8.4593,0;3.7763,9.3253,0;5.5083,8.3253,0;5.0083,7.4593,0;4.1423,7.9593,0;4.6423,8.8253,0;-8.0311,6.9103,0;-7.1651,7.4103,0;-5.384,11.3253,0;-4.884,10.4593,0;-6.616,9.4593,0;-7.116,10.3253,0;-7.5311,6.0442,0;-6.25,10.8253,0;-6.0981,5.4282,0;-6.8481,4.9952,0;-5.799,8.0442,0;-9.5981,9.7583,0;
DuplicatesChEBI183629_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183629_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183629_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183629_s0_p0.sdf