CompChem-Database: details for selected entry

ChEBI185717_s0_p0 (100313)

FormulaC46H86NO9P
MW828.16
InChIKeySJPGJRXTKZRWPH-RGVJGEEXNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms143
Number_Heavy_Atoms57
Number_Rings0
Number_Bonds142
Rotat_Bonds47
Unbranched_Chain21
Chiral_Centers2
ONatoms10
HB_Donor3
HB_Acceptor5
OpenEye_HB_Donors4
OpenEye_HB_Acceptors4
Lipinski_HB_Donors3
Lipinski_HB_Acceptors10
Lipinski_Violations2
XLogP30
XLogP11.16
logP13.9196
PSA164.42
MR240.659
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-578.06802
PM7_Total_Energy_ev-9835.99649
PM7_Electronic_Energy_ev-138721.66827
PM7_Dipole_Debye3.45323
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.286
PM7_LUMO_Energy_ev-0.704
PM7_COSMO_Area_square_ang738.5
PM7_COSMO_Volue_cubic_ang1189.55
PM7_Electron_Affinity_ev0.704
PM7_Ionization_Energy_ev9.286
PM7_Energy_Gap_ev8.582
PM7_Global_Hardness_ev4.291
PM7_Global_Softness_ev0.23304591004427871
PM7_Chemical_Potential_ev-4.995
PM7_Electronigativity_ev4.995
PM7_Back_Donation_Energy_ev-1.07275
PM7_Electrophilicity_ev2.9072506408762524
OPENEYE_Name(2~{S})-2-amino-3-[[(2~{R})-2-[(13~{Z},16~{Z})-docosa-13,16-dienoyl]oxy-3-[(~{Z})-octadec-1-enoxy]propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILESC(=CCCCCC)CC=CCCCCCCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(C(=O)O)N
Canonical_SMILESCCCCCCCCCCCCCCCC/C=COC[C@@H](OC(=O)CCCCCCCCCCC/C=CC/C=CCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)N)O
InChI1/C46H86NO9P/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/h11,13,17,19,37,39,43-44H,3-10,12,14-16,18,20-36,38,40-42,47H2,1-2H3,(H,49,50)(H,51,52)/f/h49,51H
InChI_3D1S/C46H86NO9P/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/h11,13,17,19,37,39,43-44H,3-10,12,14-16,18,20-36,38,40-42,47H2,1-2H3,(H,49,50)(H,51,52)/b13-11-,19-17-,39-37-/t43-,44+/m1/s1
AuxInfo1/1/N:9,10,16,17,22,23,18,27,12,31,3,35,1,38,11,40,2,41,4,39,13,19,24,28,37,32,33,36,29,34,25,30,20,26,14,21,5,15,6,43,44,42,46,45,7,8,47,48,49,51,50,52,53,56,55,54,57/E:(49,50)(51,52)/F:9,10,16,17,22,23,18,27,12,31,3,35,1,38,11,40,2,41,4,39,13,19,24,28,37,32,33,36,29,34,25,30,20,26,14,21,5,15,6,43,44,42,46,45,7,8,47,48,51,49,52,50,53,56,55,54,57/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;s1s2;s3;s4;s5;s7;s9;s10;s12;s13;s14;s15;s16s18;s17;s19;s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32s34;s33;s35;s37;s38;s39s40;;;;s8s42;s43s44;s45;d7;d8;;s8;;s6s43;s7s46;s42;s44;d50s52s55s56;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;s42;s43;s43;s44;s44;s45;s46;s47;s47;s51;s52;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-5.4019,16.3564,0;-6.2679,15.8564,0;-6.5,12.9904,0;-8.232,10.2583,0;2,-5.1962,0;8.4545,8.3564,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-4.5359,15.8564,0;-6,12.1244,0;1.5,-4.3301,0;7.5885,8.8564,0;.5,-2.5981,0;-1.5,4.3301,0;-3.6699,15.3564,0;-5.5,11.2583,0;1,-3.4641,0;6.7224,9.3564,0;-2,5.1962,0;-2.8038,14.8564,0;-5,10.3923,0;5.8564,9.8564,0;-2.5,6.0622,0;-1.9378,14.3564,0;-4.5,9.5263,0;4.9904,10.3564,0;-3,6.9282,0;-1.0718,13.8564,0;-4,8.6603,0;4.1244,10.8564,0;-3.5,7.7942,0;-.2058,13.3564,0;3.2583,11.3564,0;.6603,12.8564,0;2.3923,11.8564,0;1.5263,12.3564,0;-9.5981,10.6244,0;-7.134,14.3564,0;-8.866,13.3564,0;-9.0981,9.7583,0;-8,13.8564,0;-8.5981,8.8923,0;-6,13.8564,0;-7.366,9.7583,0;-11.4641,11.8564,0;-8.232,11.2583,0;-11.0981,13.2224,0;-6.2679,14.8564,0;-7.5,12.9904,0;-10.0981,11.4904,0;-9.732,12.8564,0;-10.5981,12.3564,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;-5.4019,16.8564,0;-6.701,16.1064,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;8.2045,7.9234,0;8.7045,8.7894,0;8.8875,8.1064,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-4.7859,15.4234,0;-4.2859,16.2894,0;-5.567,12.3744,0;-6.433,11.8744,0;1.933,-4.0801,0;1.067,-4.5801,0;7.8385,9.2894,0;7.3385,8.4234,0;.067,-2.8481,0;.933,-2.3481,0;-1.933,4.0801,0;-1.067,4.5801,0;-3.9199,14.9234,0;-3.4199,15.7894,0;-5.067,11.5083,0;-5.933,11.0083,0;1.433,-3.2141,0;.567,-3.7141,0;6.9724,9.7894,0;6.4724,8.9234,0;-2.433,4.9462,0;-1.567,5.4462,0;-3.0538,14.4234,0;-2.5538,15.2894,0;-4.567,10.6423,0;-5.433,10.1423,0;6.1064,10.2894,0;5.6064,9.4234,0;-2.933,5.8122,0;-2.067,6.3122,0;-2.1878,13.9234,0;-1.6878,14.7894,0;-4.067,9.7763,0;-4.933,9.2763,0;5.2404,10.7894,0;4.7404,9.9234,0;-3.433,6.6782,0;-2.567,7.1782,0;-1.3218,13.4234,0;-.8218,14.2894,0;-3.567,8.9103,0;-4.433,8.4103,0;4.3744,11.2894,0;3.8744,10.4234,0;-3.933,7.5442,0;-3.067,8.0442,0;-.4558,12.9234,0;.0442,13.7894,0;3.5083,11.7894,0;3.0083,10.9234,0;.4103,12.4234,0;.9103,13.2894,0;2.6423,12.2894,0;2.1423,11.4234,0;1.2763,11.9234,0;1.7763,12.7894,0;-10.0311,10.3744,0;-9.1651,10.8744,0;-7.384,14.7894,0;-6.884,13.9234,0;-8.616,12.9234,0;-9.116,13.7894,0;-9.5311,9.5083,0;-8.25,14.2894,0;-8.0981,8.8923,0;-8.8481,8.4593,0;-7.799,11.5083,0;-11.5981,13.2224,0;
DuplicatesChEBI185717_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185717_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185717_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185717_s0_p0.sdf