CompChem-Database: details for selected entry

ChEBI188028_s0_p0 (102389)

FormulaC45H82NO10P
MW828.12
InChIKeyGGMVGUQYULQYCQ-RGVJGEEXNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms139
Number_Heavy_Atoms57
Number_Rings0
Number_Bonds138
Rotat_Bonds46
Unbranched_Chain21
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP9.6
logP12.7085
PSA181.49
MR236.052
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-615.68256
PM7_Total_Energy_ev-9954.85221
PM7_Electronic_Energy_ev-138531.54628
PM7_Dipole_Debye2.17246
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.589
PM7_LUMO_Energy_ev-0.599
PM7_COSMO_Area_square_ang754.65
PM7_COSMO_Volue_cubic_ang1204.21
PM7_Electron_Affinity_ev0.599
PM7_Ionization_Energy_ev9.589
PM7_Energy_Gap_ev8.99
PM7_Global_Hardness_ev4.495
PM7_Global_Softness_ev0.22246941045606228
PM7_Chemical_Potential_ev-5.094
PM7_Electronigativity_ev5.094
PM7_Back_Donation_Energy_ev-1.12375
PM7_Electrophilicity_ev2.886411123470523
OPENEYE_Name(2~{S})-2-amino-3-[[(2~{R})-2-[(13~{Z},16~{Z})-docosa-13,16-dienoyl]oxy-3-[(~{Z})-heptadec-9-enoyl]oxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILESC(=CCCCCC)CC=CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCC)COP(=O)(O)OCC(C(=O)O)N
Canonical_SMILESCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCC/C=CC/C=CCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)N)O
InChI1/C45H82NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-44(48)56-41(39-54-57(51,52)55-40-42(46)45(49)50)38-53-43(47)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h11,13,16-19,41-42H,3-10,12,14-15,20-40,46H2,1-2H3,(H,49,50)(H,51,52)/f/h49,51H
InChI_3D1S/C45H82NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-44(48)56-41(39-54-57(51,52)55-40-42(46)45(49)50)38-53-43(47)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h11,13,16-19,41-42H,3-10,12,14-15,20-40,46H2,1-2H3,(H,49,50)(H,51,52)/b13-11-,18-16-,19-17-/t41-,42+/m1/s1
AuxInfo1/1/N:10,11,19,20,27,28,21,34,13,30,3,23,1,15,12,5,2,6,4,14,22,29,35,16,38,24,40,31,39,36,37,32,33,25,26,17,18,42,43,41,45,44,7,8,9,46,47,48,49,51,50,52,53,56,55,54,57/E:(49,50)(51,52)/F:10,11,19,20,27,28,21,34,13,30,3,23,1,15,12,5,2,6,4,14,22,29,35,16,38,24,40,31,39,36,37,32,33,25,26,17,18,42,43,41,45,44,7,8,9,46,47,48,51,49,52,50,53,56,55,54,57/rA:139cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;;s1s2;s3;s4;s5;s6;s7;s8;s10;s11;s13;s14;s15;s16;s17;s18;s19s21;s20;s22;s23;s24;s25;s26;s28s30;s29;s31s32;s33;s35;s37;s38s39;;;;s9s41;s42s43;s44;d7;d8;d9;;s9;;s7s42;s8s45;s41;s43;d50s52s55s56;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;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;s45;s46;s46;s51;s52;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;13,12.7321,0;13.866,12.2321,0;13.866,4.2321,0;11.5,2.5981,0;10,-.2679,0;2,-5.1962,0;13,19.7321,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;13,13.7321,0;13.866,11.2321,0;13.866,5.2321,0;10.5,2.5981,0;1.5,-4.3301,0;13,18.7321,0;.5,-2.5981,0;1.5,2.5981,0;13,14.7321,0;13.866,10.2321,0;13.866,6.2321,0;9.5,2.5981,0;1,-3.4641,0;13,17.7321,0;2.5,2.5981,0;13,15.7321,0;13.866,9.2321,0;13.866,7.2321,0;8.5,2.5981,0;13,16.7321,0;3.5,2.5981,0;13.866,8.2321,0;7.5,2.5981,0;4.5,2.5981,0;6.5,2.5981,0;5.5,2.5981,0;11,-1.2679,0;13,2.7321,0;13,.7321,0;10,-1.2679,0;13,1.7321,0;9,-1.2679,0;14.732,3.7321,0;12,3.4641,0;9.134,.2321,0;13,-2.2679,0;10.866,.2321,0;14,-1.2679,0;13,3.7321,0;12,1.7321,0;12,-1.2679,0;13,-.2679,0;13,-1.2679,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;12.567,12.4821,0;14.299,12.4821,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;13.5,19.7321,0;12.5,19.7321,0;13,20.2321,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;13.5,13.7321,0;12.5,13.7321,0;13.366,11.2321,0;14.366,11.2321,0;14.366,5.2321,0;13.366,5.2321,0;10.5,3.0981,0;10.5,2.0981,0;1.933,-4.0801,0;1.067,-4.5801,0;12.5,18.7321,0;13.5,18.7321,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;13.5,14.7321,0;12.5,14.7321,0;13.366,10.2321,0;14.366,10.2321,0;14.366,6.2321,0;13.366,6.2321,0;9.5,3.0981,0;9.5,2.0981,0;1.433,-3.2141,0;.567,-3.7141,0;12.5,17.7321,0;13.5,17.7321,0;2.5,2.0981,0;2.5,3.0981,0;13.5,15.7321,0;12.5,15.7321,0;13.366,9.2321,0;14.366,9.2321,0;14.366,7.2321,0;13.366,7.2321,0;8.5,3.0981,0;8.5,2.0981,0;12.5,16.7321,0;13.5,16.7321,0;3.5,2.0981,0;3.5,3.0981,0;13.366,8.2321,0;14.366,8.2321,0;7.5,3.0981,0;7.5,2.0981,0;4.5,2.0981,0;4.5,3.0981,0;6.5,3.0981,0;6.5,2.0981,0;5.5,2.0981,0;5.5,3.0981,0;11,-1.7679,0;11,-.7679,0;13.5,2.7321,0;12.5,2.7321,0;12.5,.7321,0;13.5,.7321,0;10,-1.7679,0;13.5,1.7321,0;8.75,-.8349,0;8.75,-1.701,0;10.866,.7321,0;14.25,-1.701,0;
DuplicatesChEBI188028_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188028_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188028_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188028_s0_p0.sdf