CompChem-Database: details for selected entry

ChEBI184223_s0_p0 (98952)

FormulaC46H90NO9P
MW832.19
InChIKeyIQDGBOZPOYBNGJ-RGVJGEEXNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms147
Number_Heavy_Atoms57
Number_Rings0
Number_Bonds146
Rotat_Bonds49
Unbranched_Chain21
Chiral_Centers2
ONatoms10
HB_Donor3
HB_Acceptor5
OpenEye_HB_Donors4
OpenEye_HB_Acceptors4
Lipinski_HB_Donors3
Lipinski_HB_Acceptors10
Lipinski_Violations2
XLogP30
XLogP12.87
logP14.3676
PSA164.42
MR241.607
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-622.40275
PM7_Total_Energy_ev-9891.66796
PM7_Electronic_Energy_ev-125726.98084
PM7_Dipole_Debye1.86684
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.281
PM7_LUMO_Energy_ev-0.504
PM7_COSMO_Area_square_ang873.04
PM7_COSMO_Volue_cubic_ang1208.6
PM7_Electron_Affinity_ev0.504
PM7_Ionization_Energy_ev9.281
PM7_Energy_Gap_ev8.777
PM7_Global_Hardness_ev4.3885
PM7_Global_Softness_ev0.2278682921271505
PM7_Chemical_Potential_ev-4.8925
PM7_Electronigativity_ev4.8925
PM7_Back_Donation_Energy_ev-1.097125
PM7_Electrophilicity_ev2.7271910960464854
OPENEYE_Name(2~{S})-2-amino-3-[[(2~{R})-2-docosanoyloxy-3-[(~{Z})-octadec-1-enoxy]propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILESC(=COCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)O)CO/C=CCCCCCCCCCCCCCCCC
InChI1/C46H90NO9P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(48)56-43(41-54-57(51,52)55-42-44(47)46(49)50)40-53-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h37,39,43-44H,3-36,38,40-42,47H2,1-2H3,(H,49,50)(H,51,52)/f/h49,51H
InChI_3D1S/C46H90NO9P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(48)56-43(41-54-57(51,52)55-42-44(47)46(49)50)40-53-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h37,39,43-44H,3-36,38,40-42,47H2,1-2H3,(H,49,50)(H,51,52)/b39-37-/t43-,44+/m1/s1
AuxInfo1/1/N:6,5,10,9,14,13,18,17,22,21,26,25,30,29,34,33,37,35,39,31,41,40,38,36,27,32,23,28,19,24,15,20,11,16,7,12,1,8,2,43,44,42,46,45,3,4,47,48,49,51,50,52,53,56,55,54,57/E:(49,50)(51,52)/F:6,5,10,9,14,13,18,17,22,21,26,25,30,29,34,33,37,35,39,31,41,40,38,36,27,32,23,28,19,24,15,20,11,16,7,12,1,8,2,43,44,42,46,45,3,4,47,48,51,49,52,50,53,56,55,54,57/rA:147cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31s33;s32;s34;s36;s37;s38;s39s40;;;;s4s42;s43s44;s45;d3;d4;;s4;;s2s43;s3s46;s42;s44;d50s52s55s56;s1;s2;s5;s5;s5;s6;s6;s6;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;s46;s47;s47;s51;s52;/rC:;-.5,-.866,0;1.134,-3.2321,0;4,-4.7321,0;-8,13.8564,0;1.134,-24.2321,0;-.5,.866,0;1.134,-4.2321,0;-7.5,12.9904,0;1.134,-23.2321,0;-1,1.7321,0;1.134,-5.2321,0;-7,12.1244,0;1.134,-22.2321,0;-1.5,2.5981,0;1.134,-6.2321,0;-6.5,11.2583,0;1.134,-21.2321,0;-2,3.4641,0;1.134,-7.2321,0;-6,10.3923,0;1.134,-20.2321,0;-2.5,4.3301,0;1.134,-8.2321,0;-5.5,9.5263,0;1.134,-19.2321,0;-3,5.1962,0;1.134,-9.2321,0;-5,8.6603,0;1.134,-18.2321,0;-3.5,6.0622,0;1.134,-10.2321,0;-4.5,7.7942,0;1.134,-17.2321,0;-4,6.9282,0;1.134,-11.2321,0;1.134,-16.2321,0;1.134,-12.2321,0;1.134,-15.2321,0;1.134,-13.2321,0;1.134,-14.2321,0;5,-3.7321,0;1,-1.7321,0;3,-1.7321,0;5,-4.7321,0;2,-1.7321,0;5,-5.7321,0;.2679,-2.7321,0;3.5,-5.5981,0;6,-1.7321,0;3.5,-3.866,0;5,-.7321,0;0,-1.7321,0;2,-2.7321,0;5,-2.7321,0;4,-1.7321,0;5,-1.7321,0;.5,0,0;-1,-.866,0;-7.567,14.1064,0;-8.433,13.6064,0;-8.25,14.2894,0;.634,-24.2321,0;1.634,-24.2321,0;1.134,-24.7321,0;-.933,.616,0;-.067,1.116,0;.634,-4.2321,0;1.634,-4.2321,0;-7.933,12.7404,0;-7.067,13.2404,0;1.634,-23.2321,0;.634,-23.2321,0;-.567,1.9821,0;-1.433,1.4821,0;.634,-5.2321,0;1.634,-5.2321,0;-7.433,11.8744,0;-6.567,12.3744,0;1.634,-22.2321,0;.634,-22.2321,0;-1.067,2.8481,0;-1.933,2.3481,0;.634,-6.2321,0;1.634,-6.2321,0;-6.933,11.0083,0;-6.067,11.5083,0;1.634,-21.2321,0;.634,-21.2321,0;-1.567,3.7141,0;-2.433,3.2141,0;.634,-7.2321,0;1.634,-7.2321,0;-6.433,10.1423,0;-5.567,10.6423,0;1.634,-20.2321,0;.634,-20.2321,0;-2.067,4.5801,0;-2.933,4.0801,0;.634,-8.2321,0;1.634,-8.2321,0;-5.933,9.2763,0;-5.067,9.7763,0;1.634,-19.2321,0;.634,-19.2321,0;-2.567,5.4462,0;-3.433,4.9462,0;.634,-9.2321,0;1.634,-9.2321,0;-5.433,8.4103,0;-4.567,8.9103,0;1.634,-18.2321,0;.634,-18.2321,0;-3.067,6.3122,0;-3.933,5.8122,0;.634,-10.2321,0;1.634,-10.2321,0;-4.933,7.5442,0;-4.067,8.0442,0;1.634,-17.2321,0;.634,-17.2321,0;-3.567,7.1782,0;-4.433,6.6782,0;.634,-11.2321,0;1.634,-11.2321,0;1.634,-16.2321,0;.634,-16.2321,0;.634,-12.2321,0;1.634,-12.2321,0;1.634,-15.2321,0;.634,-15.2321,0;.634,-13.2321,0;1.634,-13.2321,0;1.634,-14.2321,0;.634,-14.2321,0;5.5,-3.7321,0;4.5,-3.7321,0;1,-1.2321,0;1,-2.2321,0;3,-2.2321,0;3,-1.2321,0;5.5,-4.7321,0;2,-1.2321,0;4.567,-5.9821,0;5.433,-5.9821,0;3,-3.866,0;5.433,-.4821,0;
DuplicatesChEBI184223_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184223_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184223_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184223_s0_p0.sdf