CompChem-Database: details for selected entry

ChEBI188070_s0_p0 (102438)

FormulaC48H76NO10P
MW858.1
InChIKeyQPQIUVRFRMEHGI-YHBHEUKLNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms136
Number_Heavy_Atoms60
Number_Rings0
Number_Bonds135
Rotat_Bonds43
Unbranched_Chain21
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP7.16
logP12.5348
PSA181.49
MR247.629
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-490.59896
PM7_Total_Energy_ev-10238.22422
PM7_Electronic_Energy_ev-149023.43408
PM7_Dipole_Debye3.00123
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.47
PM7_LUMO_Energy_ev-0.603
PM7_COSMO_Area_square_ang708.31
PM7_COSMO_Volue_cubic_ang1206.25
PM7_Electron_Affinity_ev0.603
PM7_Ionization_Energy_ev9.47
PM7_Energy_Gap_ev8.867
PM7_Global_Hardness_ev4.4335
PM7_Global_Softness_ev0.22555543024698319
PM7_Chemical_Potential_ev-5.0365
PM7_Electronigativity_ev5.0365
PM7_Back_Donation_Energy_ev-1.108375
PM7_Electrophilicity_ev2.8607569922183376
OPENEYE_Name(2~{S})-2-amino-3-[[(2~{R})-2-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoyl]oxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILESC(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCC=CCC=CCC=CCCCCC)COP(=O)(O)OCC(C(=O)O)N
Canonical_SMILESCCCCC/C=CC/C=CC/C=CCCCCCCC(=O)OC[C@@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OC[C@@H](C(=O)O)N)O
InChI1/C48H76NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(51)59-44(42-57-60(54,55)58-43-45(49)48(52)53)41-56-46(50)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,22,24-25,27-28,30,34,36,44-45H,3-4,6,8-10,15-16,21,23,26,29,31-33,35,37-43,49H2,1-2H3,(H,52,53)(H,54,55)/f/h52,54H
InChI_3D1S/C48H76NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(51)59-44(42-57-60(54,55)58-43-45(49)48(52)53)41-56-46(50)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,22,24-25,27-28,30,34,36,44-45H,3-4,6,8-10,15-16,21,23,26,29,31-33,35,37-43,49H2,1-2H3,(H,52,53)(H,54,55)/b7-5-,13-11-,14-12-,19-17-,20-18-,24-22-,27-25-,30-28-,36-34-/t44-,45+/m1/s1
AuxInfo1/1/N:22,23,31,37,15,41,11,38,27,33,7,17,5,13,25,29,3,9,1,10,24,2,30,4,14,26,18,6,34,8,39,28,42,12,43,16,40,32,35,36,45,46,44,48,47,19,20,21,49,50,51,52,54,53,55,56,59,58,57,60/E:(52,53)(54,55)/F:22,23,31,37,15,41,11,38,27,33,7,17,5,13,25,29,3,9,1,10,24,2,30,4,14,26,18,6,34,8,39,28,42,12,43,16,40,32,35,36,45,46,44,48,47,19,20,21,49,50,51,54,52,55,53,56,59,58,57,60/rA:136cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;w11;w12;w13;w14;;;;;;s1s2;s3s5;s4s6;s7s11;s8s12;s9s13;s10s14;s15s22;s16;s17;s18;s19;s20s32;s23;s33;s34;s35;s37s38;s39;s40s42;;;;s21s44;s45s46;s47;d19;d20;d21;;s21;;s19s45;s20s48;s44;s46;d53s55s58s59;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s22;s22;s22;s23;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:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-3,-1.7321,0;2,3.4641,0;8.134,15.9641,0;9,15.4641,0;-5,-1.7321,0;4,3.4641,0;8.134,17.9641,0;9,13.4641,0;-5.5,-2.5981,0;4.5,4.3301,0;7.2679,18.4641,0;9.866,12.9641,0;9.866,5.9641,0;7.5,4.3301,0;5,.4641,0;-4.5,-4.3301,0;7.2679,23.4641,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;8.134,16.9641,0;9,14.4641,0;-5,-3.4641,0;5.5,4.3301,0;7.2679,19.4641,0;9.866,11.9641,0;9.866,6.9641,0;6.5,4.3301,0;7.2679,22.4641,0;7.2679,20.4641,0;9.866,10.9641,0;9.866,7.9641,0;7.2679,21.4641,0;9.866,9.9641,0;9.866,8.9641,0;7,.4641,0;9,4.4641,0;9,2.4641,0;6,.4641,0;9,3.4641,0;6,-.5359,0;10.7321,5.4641,0;8,5.1962,0;4.5,-.4019,0;9,-.5359,0;4.5,1.3301,0;10,.4641,0;9,5.4641,0;8,3.4641,0;8,.4641,0;9,1.4641,0;9,.4641,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;-2.75,-2.1651,0;1.75,3.8971,0;7.701,15.7141,0;9.433,15.7141,0;-5.25,-1.299,0;4.25,3.0311,0;8.567,18.2141,0;8.567,13.2141,0;-6,-2.5981,0;4.25,4.7631,0;6.8349,18.2141,0;10.299,13.2141,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;7.7679,23.4641,0;6.7679,23.4641,0;7.2679,23.9641,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4,-1.2321,0;-4,-2.2321,0;3,2.9641,0;3,3.9641,0;8.634,16.9641,0;7.634,16.9641,0;8.5,14.4641,0;9.5,14.4641,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,3.8301,0;5.5,4.8301,0;7.7679,19.4641,0;6.7679,19.4641,0;9.366,11.9641,0;10.366,11.9641,0;10.366,6.9641,0;9.366,6.9641,0;6.5,4.8301,0;6.5,3.8301,0;6.7679,22.4641,0;7.7679,22.4641,0;7.7679,20.4641,0;6.7679,20.4641,0;9.366,10.9641,0;10.366,10.9641,0;10.366,7.9641,0;9.366,7.9641,0;6.7679,21.4641,0;7.7679,21.4641,0;9.366,9.9641,0;10.366,9.9641,0;10.366,8.9641,0;9.366,8.9641,0;7,-.0359,0;7,.9641,0;9.5,4.4641,0;8.5,4.4641,0;8.5,2.4641,0;9.5,2.4641,0;6,.9641,0;9.5,3.4641,0;5.567,-.7859,0;6.433,-.7859,0;4,1.3301,0;10.25,.0311,0;
DuplicatesChEBI188070_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188070_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188070_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188070_s0_p0.sdf