CompChem-Database: details for selected entry

ChEBI190180_s0_p0 (104270)

FormulaC48H92NO10P
MW874.23
InChIKeyMKOJFTQZFLRRNY-YHBHEUKLNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms152
Number_Heavy_Atoms60
Number_Rings0
Number_Bonds151
Rotat_Bonds51
Unbranched_Chain21
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP12.8
logP14.3268
PSA181.49
MR251.421
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-668.94545
PM7_Total_Energy_ev-10460.11364
PM7_Electronic_Energy_ev-138141.375
PM7_Dipole_Debye2.48419
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.509
PM7_LUMO_Energy_ev-0.542
PM7_COSMO_Area_square_ang942.54
PM7_COSMO_Volue_cubic_ang1261.34
PM7_Electron_Affinity_ev0.542
PM7_Ionization_Energy_ev9.509
PM7_Energy_Gap_ev8.967
PM7_Global_Hardness_ev4.4835
PM7_Global_Softness_ev0.2230400356864057
PM7_Chemical_Potential_ev-5.0255
PM7_Electronigativity_ev5.0255
PM7_Back_Donation_Energy_ev-1.120875
PM7_Electrophilicity_ev2.8165105665216905
OPENEYE_Name(2~{S})-2-amino-3-[[(2~{R})-3-docosanoyloxy-2-[(~{Z})-icos-11-enoyl]oxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILESC(=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(C(=O)O)N)CCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCC/C=CCCCCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)N)O
InChI1/C48H92NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-46(50)56-41-44(42-57-60(54,55)58-43-45(49)48(52)53)59-47(51)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h18,20,44-45H,3-17,19,21-43,49H2,1-2H3,(H,52,53)(H,54,55)/f/h52,54H
InChI_3D1S/C48H92NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-46(50)56-41-44(42-57-60(54,55)58-43-45(49)48(52)53)59-47(51)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h18,20,44-45H,3-17,19,21-43,49H2,1-2H3,(H,52,53)(H,54,55)/b20-18-/t44-,45+/m1/s1
AuxInfo1/1/N:7,6,13,12,19,18,25,24,30,26,33,20,35,14,37,8,39,1,41,2,43,42,9,40,38,15,36,21,34,27,32,31,28,29,22,23,16,17,10,11,45,46,44,48,47,3,4,5,49,50,51,52,54,53,55,56,59,58,57,60/E:(52,53)(54,55)/F:7,6,13,12,19,18,25,24,30,26,33,20,35,14,37,8,39,1,41,2,43,42,9,40,38,15,36,21,34,27,32,31,28,29,22,23,16,17,10,11,45,46,44,48,47,3,4,5,49,50,51,54,52,55,53,56,59,58,57,60/rA:152cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;s1;s2;s3;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s24;s21;s22;s23;s25;s27s29;s28;s30;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41s42;;;;s5s44;s45s46;s47;d3;d4;d5;;s5;;s3s45;s4s48;s44;s46;d53s55s58s59;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;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s48;s49;s49;s54;s55;/rC:;-.5,-.866,0;-12.866,-2.5,0;-10.5,-.866,0;-9,2,0;-4,6.9282,0;-12.866,-23.5,0;-.5,.866,0;-1.5,-.866,0;-12.866,-3.5,0;-9.5,-.866,0;-3.5,6.0622,0;-12.866,-22.5,0;-1,1.7321,0;-2.5,-.866,0;-12.866,-4.5,0;-8.5,-.866,0;-3,5.1962,0;-12.866,-21.5,0;-1.5,2.5981,0;-3.5,-.866,0;-12.866,-5.5,0;-7.5,-.866,0;-2.5,4.3301,0;-12.866,-20.5,0;-2,3.4641,0;-4.5,-.866,0;-12.866,-6.5,0;-6.5,-.866,0;-12.866,-19.5,0;-5.5,-.866,0;-12.866,-7.5,0;-12.866,-18.5,0;-12.866,-8.5,0;-12.866,-17.5,0;-12.866,-9.5,0;-12.866,-16.5,0;-12.866,-10.5,0;-12.866,-15.5,0;-12.866,-11.5,0;-12.866,-14.5,0;-12.866,-12.5,0;-12.866,-13.5,0;-10,3,0;-12,-1,0;-12,1,0;-9,3,0;-12,0,0;-8,3,0;-13.732,-2,0;-11,-1.7321,0;-8.134,1.5,0;-12,4,0;-9.866,1.5,0;-13,3,0;-12,-2,0;-11,0,0;-11,3,0;-12,2,0;-12,3,0;.5,0,0;-.25,-1.299,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-13.366,-23.5,0;-12.366,-23.5,0;-12.866,-24,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-13.366,-3.5,0;-12.366,-3.5,0;-9.5,-1.366,0;-9.5,-.366,0;-3.067,6.3122,0;-3.933,5.8122,0;-12.366,-22.5,0;-13.366,-22.5,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-.366,0;-2.5,-1.366,0;-13.366,-4.5,0;-12.366,-4.5,0;-8.5,-1.366,0;-8.5,-.366,0;-2.567,5.4462,0;-3.433,4.9462,0;-12.366,-21.5,0;-13.366,-21.5,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-.366,0;-3.5,-1.366,0;-13.366,-5.5,0;-12.366,-5.5,0;-7.5,-1.366,0;-7.5,-.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-12.366,-20.5,0;-13.366,-20.5,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-.366,0;-4.5,-1.366,0;-13.366,-6.5,0;-12.366,-6.5,0;-6.5,-1.366,0;-6.5,-.366,0;-12.366,-19.5,0;-13.366,-19.5,0;-5.5,-.366,0;-5.5,-1.366,0;-13.366,-7.5,0;-12.366,-7.5,0;-12.366,-18.5,0;-13.366,-18.5,0;-13.366,-8.5,0;-12.366,-8.5,0;-12.366,-17.5,0;-13.366,-17.5,0;-13.366,-9.5,0;-12.366,-9.5,0;-12.366,-16.5,0;-13.366,-16.5,0;-13.366,-10.5,0;-12.366,-10.5,0;-12.366,-15.5,0;-13.366,-15.5,0;-13.366,-11.5,0;-12.366,-11.5,0;-12.366,-14.5,0;-13.366,-14.5,0;-13.366,-12.5,0;-12.366,-12.5,0;-12.366,-13.5,0;-13.366,-13.5,0;-10,3.5,0;-10,2.5,0;-12.5,-1,0;-11.5,-1,0;-11.5,1,0;-12.5,1,0;-9,3.5,0;-12.5,0,0;-7.75,2.567,0;-7.75,3.433,0;-9.866,1,0;-13.25,3.433,0;
DuplicatesChEBI190180_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190180_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190180_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190180_s0_p0.sdf