CompChem-Database: details for selected entry

ChEBI180055_s0_p0 (95978)

FormulaC44H76NO10P
MW810.06
InChIKeyOJKSZGMJUWXKLY-ADLPPCJZNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms132
Number_Heavy_Atoms56
Number_Rings0
Number_Bonds131
Rotat_Bonds43
Unbranched_Chain19
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP7.8
logP11.8704
PSA181.49
MR230.297
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-558.04826
PM7_Total_Energy_ev-9749.25624
PM7_Electronic_Energy_ev-134599.97695
PM7_Dipole_Debye2.6851
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.397
PM7_LUMO_Energy_ev-0.606
PM7_COSMO_Area_square_ang709.19
PM7_COSMO_Volue_cubic_ang1137.11
PM7_Electron_Affinity_ev0.606
PM7_Ionization_Energy_ev9.397
PM7_Energy_Gap_ev8.791
PM7_Global_Hardness_ev4.3955
PM7_Global_Softness_ev0.22750540325332727
PM7_Chemical_Potential_ev-5.0015
PM7_Electronigativity_ev5.0015
PM7_Back_Donation_Energy_ev-1.098875
PM7_Electrophilicity_ev2.8455240871345695
OPENEYE_Name(2~{S})-2-amino-3-[hydroxy-[(2~{R})-2-[(11~{Z},14~{Z})-icosa-11,14-dienoyl]oxy-3-[(6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoyl]oxy-propoxy]phosphoryl]oxy-propanoic acid
SMILESC(=CCC=CCCCCC)CC=CCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCCCC=CCC=CCCCCC
Canonical_SMILESCCCCC/C=CC/C=CCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)O)COC(=O)CCCC/C=CC/C=CC/C=CCCCCC
InChI1/C44H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11-14,17-19,21,25,27,40-41H,3-10,15-16,20,22-24,26,28-39,45H2,1-2H3,(H,48,49)(H,50,51)/f/h48,50H
InChI_3D1S/C44H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11-14,17-19,21,25,27,40-41H,3-10,15-16,20,22-24,26,28-39,45H2,1-2H3,(H,48,49)(H,50,51)/b13-11-,14-12-,19-17-,21-18-,27-25-/t40-,41+/m1/s1
AuxInfo1/1/N:15,14,26,25,34,33,29,28,21,20,9,8,5,4,18,17,6,2,10,22,1,30,16,35,3,37,7,39,19,38,27,36,31,32,23,24,41,42,40,44,43,11,12,13,45,46,47,48,50,49,51,52,55,54,53,56/E:(48,49)(50,51)/F:15,14,26,25,34,33,29,28,21,20,9,8,5,4,18,17,6,2,10,22,1,30,16,35,3,37,7,39,19,38,27,36,31,32,23,24,41,42,40,44,43,11,12,13,45,46,47,50,48,51,49,52,55,54,53,56/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;w3;w4;w5;w6;;;;;;s1s3;s2s4;s5s6;s7;s8;s9;s10;s11;s12;s14;s15;s19;s20;s21;s22;s23s27;s24;s25s28;s26s29;s30;s32;s35;s36;s37s38;;;;s13s40;s41s42;s43;d11;d12;d13;;s13;;s11s41;s12s44;s40;s42;d49s51s54s55;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;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;s44;s45;s45;s50;s51;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;7.9904,14.1603,0;6.2583,13.1603,0;-2,1.7321,0;-3,-1.7321,0;8.8564,13.6603,0;5.3923,13.6603,0;-4.5,6.0622,0;-3.2679,8.6603,0;-3.4019,11.8923,0;-.5,-6.0622,0;13.1865,16.1603,0;-.5,.866,0;-1.5,-.866,0;7.1244,13.6603,0;-2.5,2.5981,0;-2.5,-2.5981,0;9.7224,14.1603,0;4.5263,13.1603,0;-4,5.1962,0;-2.4019,9.1603,0;-1,-5.1962,0;12.3205,15.6603,0;-3,3.4641,0;-2,-3.4641,0;10.5885,14.6603,0;3.6603,12.6603,0;-3.5,4.3301,0;-1.5359,9.6603,0;-1.5,-4.3301,0;11.4545,15.1603,0;2.7942,12.1603,0;-.6699,10.1603,0;1.9282,11.6603,0;.1962,10.6603,0;1.0622,11.1603,0;-4.7679,12.2583,0;-4.5,7.7942,0;-5.5,9.5263,0;-3.9019,12.7583,0;-5,8.6603,0;-3.0359,13.2583,0;-5.5,6.0622,0;-3.2679,7.6603,0;-2.4019,11.8923,0;-7,12.1244,0;-3.9019,11.0263,0;-7.366,10.7583,0;-4,6.9282,0;-4.134,9.1603,0;-5.634,11.7583,0;-6,10.3923,0;-6.5,11.2583,0;.5,0,0;-.25,-1.299,0;-.75,2.1651,0;-2.75,-.433,0;7.9904,14.6603,0;6.2583,12.6603,0;-2.25,1.299,0;-3.5,-1.7321,0;8.8564,13.1603,0;5.3923,14.1603,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;12.9365,16.5933,0;13.4365,15.7272,0;13.6195,16.4103,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;7.3744,13.2272,0;6.8744,14.0933,0;-2.067,2.8481,0;-2.933,2.3481,0;-2.067,-2.3481,0;-2.933,-2.8481,0;9.4724,14.5933,0;9.9724,13.7272,0;4.2763,13.5933,0;4.7763,12.7272,0;-4.433,4.9462,0;-3.567,5.4462,0;-2.1519,8.7272,0;-2.6519,9.5933,0;-1.433,-5.4462,0;-.567,-4.9462,0;12.5705,15.2272,0;12.0705,16.0933,0;-2.567,3.7141,0;-3.433,3.2141,0;-1.567,-3.2141,0;-2.433,-3.7141,0;10.3385,15.0933,0;10.8385,14.2272,0;3.4103,13.0933,0;3.9103,12.2272,0;-3.933,4.0801,0;-3.067,4.5801,0;-1.2859,9.2272,0;-1.7859,10.0933,0;-1.933,-4.5801,0;-1.067,-4.0801,0;11.7045,14.7272,0;11.2045,15.5933,0;2.5442,12.5933,0;3.0442,11.7272,0;-.4199,9.7272,0;-.9199,10.5933,0;1.6782,12.0933,0;2.1782,11.2272,0;.4462,10.2272,0;-.0538,11.0933,0;.8122,11.5933,0;1.3122,10.7272,0;-5.0179,12.6913,0;-4.5179,11.8253,0;-4.933,7.5442,0;-4.067,8.0442,0;-5.067,9.7763,0;-5.933,9.2763,0;-4.1519,13.1913,0;-5.433,8.4103,0;-2.6029,13.0083,0;-3.0359,13.7583,0;-3.6519,10.5933,0;-7.799,11.0083,0;
DuplicatesChEBI180055_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180055_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180055_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180055_s0_p0.sdf