CompChem-Database: details for selected entry

ChEBI179766_s0_p0 (95709)

FormulaC42H80NO10P
MW790.07
InChIKeySOLVNLCWINQLTO-SBINUIPMNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms134
Number_Heavy_Atoms54
Number_Rings0
Number_Bonds133
Rotat_Bonds45
Unbranched_Chain21
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP9.84
logP11.9862
PSA181.49
MR222.579
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-650.45074
PM7_Total_Energy_ev-9560.56574
PM7_Electronic_Energy_ev-123834.78831
PM7_Dipole_Debye3.01299
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.6
PM7_LUMO_Energy_ev-0.785
PM7_COSMO_Area_square_ang763.66
PM7_COSMO_Volue_cubic_ang1096.84
PM7_Electron_Affinity_ev0.785
PM7_Ionization_Energy_ev9.6
PM7_Energy_Gap_ev8.815
PM7_Global_Hardness_ev4.4075
PM7_Global_Softness_ev0.22688598979013047
PM7_Chemical_Potential_ev-5.1925
PM7_Electronigativity_ev5.1925
PM7_Back_Donation_Energy_ev-1.101875
PM7_Electrophilicity_ev3.0586564095292115
OPENEYE_Name(2~{S})-2-amino-3-[[(2~{R})-2-[(~{Z})-docos-11-enoyl]oxy-3-tetradecanoyloxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILESC(=CCCCCCCCCCC)CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCC(C(=O)O)N
Canonical_SMILESCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCC/C=CCCCCCCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)N)O
InChI1/C42H80NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-41(45)53-38(36-51-54(48,49)52-37-39(43)42(46)47)35-50-40(44)33-31-29-27-25-23-14-12-10-8-6-4-2/h18-19,38-39H,3-17,20-37,43H2,1-2H3,(H,46,47)(H,48,49)/f/h46,48H
InChI_3D1S/C42H80NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-41(45)53-38(36-51-54(48,49)52-37-39(43)42(46)47)35-50-40(44)33-31-29-27-25-23-14-12-10-8-6-4-2/h18-19,38-39H,3-17,20-37,43H2,1-2H3,(H,46,47)(H,48,49)/b19-18-/t38-,39+/m1/s1
AuxInfo1/1/N:6,7,12,13,18,19,24,25,30,31,33,35,27,37,21,15,9,2,1,8,14,20,36,26,34,32,28,29,22,23,16,17,10,11,39,40,38,42,41,3,4,5,43,44,45,46,48,47,49,50,53,52,51,54/E:(46,47)(48,49)/F:6,7,12,13,18,19,24,25,30,31,33,35,27,37,21,15,9,2,1,8,14,20,36,26,34,32,28,29,22,23,16,17,10,11,39,40,38,42,41,3,4,5,43,44,45,48,46,49,47,50,53,52,51,54/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;s1;s2;s3;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26s29;s27s30;s28;s31;s34;s35s36;;;;s5s38;s39s40;s41;d3;d4;d5;;s5;;s3s39;s4s42;s38;s40;d47s49s52s53;s1;s2;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;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s43;s48;s49;/rC:;-.5,-.866,0;-4.7679,11.5263,0;-5,8.6603,0;-7.0981,4.5622,0;4.5,-9.5263,0;6.4904,18.0263,0;-.5,.866,0;0,-1.7321,0;-3.9019,12.0263,0;-4.5,7.7942,0;4,-8.6603,0;5.6244,17.5263,0;-1,1.7321,0;.5,-2.5981,0;-3.0359,12.5263,0;-4,6.9282,0;3.5,-7.7942,0;4.7583,17.0263,0;-1.5,2.5981,0;1,-3.4641,0;-2.1699,13.0263,0;-3.5,6.0622,0;3,-6.9282,0;3.8923,16.5263,0;-2,3.4641,0;1.5,-4.3301,0;-1.3038,13.5263,0;-3,5.1962,0;2.5,-6.0622,0;3.0263,16.0263,0;-2.5,4.3301,0;2,-5.1962,0;-.4378,14.0263,0;2.1603,15.5263,0;.4282,14.5263,0;1.2942,15.0263,0;-8.0981,6.2942,0;-5.634,10.0263,0;-7.366,9.0263,0;-7.5981,5.4282,0;-6.5,9.5263,0;-8.4641,4.9282,0;-5.634,12.0263,0;-4.5,9.5263,0;-7.5981,3.6962,0;-9.9641,7.5263,0;-6.0981,4.5622,0;-9.5981,8.8923,0;-4.7679,10.5263,0;-6,8.6603,0;-8.5981,7.1603,0;-8.232,8.5263,0;-9.0981,8.0263,0;.5,0,0;-1,-.866,0;4.933,-9.2763,0;4.067,-9.7763,0;4.75,-9.9593,0;6.7404,17.5933,0;6.2404,18.4593,0;6.9234,18.2763,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-4.1519,12.4593,0;-3.6519,11.5933,0;-4.067,8.0442,0;-4.933,7.5442,0;3.567,-8.9103,0;4.433,-8.4103,0;5.3744,17.9593,0;5.8744,17.0933,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;-3.2859,12.9593,0;-2.7859,12.0933,0;-3.567,7.1782,0;-4.433,6.6782,0;3.067,-8.0442,0;3.933,-7.5442,0;4.5083,17.4593,0;5.0083,16.5933,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;-2.4199,13.4593,0;-1.9199,12.5933,0;-3.067,6.3122,0;-3.933,5.8122,0;2.567,-7.1782,0;3.433,-6.6782,0;3.6423,16.9593,0;4.1423,16.0933,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;-1.5538,13.9593,0;-1.0538,13.0933,0;-2.567,5.4462,0;-3.433,4.9462,0;2.067,-6.3122,0;2.933,-5.8122,0;2.7763,16.4593,0;3.2763,15.5933,0;-2.933,4.0801,0;-2.067,4.5801,0;2.433,-4.9462,0;1.567,-5.4462,0;-.1878,13.5933,0;-.6878,14.4593,0;1.9103,15.9593,0;2.4103,15.0933,0;.6782,14.0933,0;.1782,14.9593,0;1.0442,15.4593,0;1.5442,14.5933,0;-8.5311,6.0442,0;-7.6651,6.5442,0;-5.884,10.4593,0;-5.384,9.5933,0;-7.116,8.5933,0;-7.616,9.4593,0;-7.1651,5.6782,0;-6.75,9.9593,0;-8.4641,4.4282,0;-8.8971,5.1782,0;-5.8481,4.1292,0;-10.0981,8.8923,0;
DuplicatesChEBI179766_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179766_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179766_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179766_s0_p0.sdf