CompChem-Database: details for selected entry

ChEBI180085_s0_p0 (96013)

FormulaC44H74NO10P
MW808.04
InChIKeyRFSJWPOPKMMYLB-ADLPPCJZNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms130
Number_Heavy_Atoms56
Number_Rings0
Number_Bonds129
Rotat_Bonds42
Unbranched_Chain19
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP7.15
logP11.6464
PSA181.49
MR229.823
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-530.77054
PM7_Total_Energy_ev-9721.61142
PM7_Electronic_Energy_ev-125330.3113
PM7_Dipole_Debye4.13009
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.552
PM7_LUMO_Energy_ev-0.526
PM7_COSMO_Area_square_ang784.1
PM7_COSMO_Volue_cubic_ang1105.13
PM7_Electron_Affinity_ev0.526
PM7_Ionization_Energy_ev9.552
PM7_Energy_Gap_ev9.026
PM7_Global_Hardness_ev4.513
PM7_Global_Softness_ev0.22158209616662974
PM7_Chemical_Potential_ev-5.039
PM7_Electronigativity_ev5.039
PM7_Back_Donation_Energy_ev-1.12825
PM7_Electrophilicity_ev2.813153224019499
OPENEYE_Name(2~{S})-2-amino-3-[hydroxy-[(2~{R})-3-[(11~{Z},14~{Z})-icosa-11,14-dienoyl]oxy-2-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-propoxy]phosphoryl]oxy-propanoic acid
SMILESC(=CCC=CCC)CC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCC(C(=O)O)N
Canonical_SMILESCCCCC/C=CC/C=C/CCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OC[C@@H](C(=O)O)N)O
InChI1/C44H74NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21,26,28,40-41H,3-5,7,9-10,15-16,20,22-25,27,29-39,45H2,1-2H3,(H,48,49)(H,50,51)/f/h48,50H
InChI_3D1S/C44H74NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21,26,28,40-41H,3-5,7,9-10,15-16,20,22-25,27,29-39,45H2,1-2H3,(H,48,49)(H,50,51)/b8-6-,13-11-,14-12-,19-17-,21-18-,28-26-/t40-,41+/m1/s1
AuxInfo1/1/N:17,16,28,22,34,9,30,5,24,19,11,3,7,1,21,18,8,2,12,25,4,31,35,20,37,6,39,10,38,23,36,29,32,33,26,27,41,42,40,44,43,13,14,15,45,46,47,48,50,49,51,52,55,54,53,56/E:(48,49)(50,51)/F:17,16,28,22,34,9,30,5,24,19,11,3,7,1,21,18,8,2,12,25,4,31,35,20,37,6,39,10,38,23,36,29,32,33,26,27,41,42,40,44,43,13,14,15,45,46,47,50,48,51,49,52,55,54,53,56/rA:130cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;;s1s2;s3s5;s4s6;s7s8;s9s16;s10;s11;s12;s13;s14;s17;s23;s24;s25;s26;s27s29;s28s30;s31;s32;s35;s36;s37s38;;;;s15s40;s41s42;s43;d13;d14;d15;;s15;;s13s41;s14s44;s40;s42;d49s51s54s55;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s16;s16;s16;s17;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:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;-1.5,4.3301,0;7.9904,17.8923,0;6.2583,16.8923,0;0,-3.4641,0;-1,5.1962,0;8.8564,17.3923,0;5.3923,17.3923,0;-3.2679,12.3923,0;-3.5,9.5263,0;-5.232,6.7942,0;-2,-3.4641,0;8.8564,12.3923,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;7.1244,17.3923,0;-1,-3.4641,0;-1.5,6.0622,0;8.8564,16.3923,0;4.5263,16.8923,0;-2.4019,12.8923,0;-3,8.6603,0;8.8564,13.3923,0;-2,6.9282,0;8.8564,15.3923,0;3.6603,16.3923,0;-1.5359,13.3923,0;-2.5,7.7942,0;8.8564,14.3923,0;2.7942,15.8923,0;-.6699,13.8923,0;1.9282,15.3923,0;.1962,14.3923,0;1.0622,14.8923,0;-6.5981,7.1603,0;-4.134,10.8923,0;-5.866,9.8923,0;-6.0981,6.2942,0;-5,10.3923,0;-5.5981,5.4282,0;-4.134,12.8923,0;-3,10.3923,0;-4.366,6.2942,0;-8.4641,8.3923,0;-5.232,7.7942,0;-8.0981,9.7583,0;-3.2679,11.3923,0;-4.5,9.5263,0;-7.0981,8.0263,0;-6.732,9.3923,0;-7.5981,8.8923,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1,-2.5981,0;-2,4.3301,0;7.9904,18.3923,0;6.2583,16.3923,0;.25,-3.8971,0;-.5,5.1962,0;9.2894,17.6423,0;5.3923,17.8923,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;8.3564,12.3923,0;9.3564,12.3923,0;8.8564,11.8923,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;7.3744,16.9593,0;6.8744,17.8253,0;-1,-2.9641,0;-1,-3.9641,0;-1.933,5.8122,0;-1.067,6.3122,0;8.3564,16.3923,0;9.3564,16.3923,0;4.7763,16.4593,0;4.2763,17.3253,0;-2.6519,13.3253,0;-2.1519,12.4593,0;-2.567,8.9103,0;-3.433,8.4103,0;9.3564,13.3923,0;8.3564,13.3923,0;-2.433,6.6782,0;-1.567,7.1782,0;8.3564,15.3923,0;9.3564,15.3923,0;3.9103,15.9593,0;3.4103,16.8253,0;-1.7859,13.8253,0;-1.2859,12.9593,0;-2.067,8.0442,0;-2.933,7.5442,0;9.3564,14.3923,0;8.3564,14.3923,0;3.0442,15.4593,0;2.5442,16.3253,0;-.9199,14.3253,0;-.4199,13.4593,0;2.1782,14.9593,0;1.6782,15.8253,0;-.0538,14.8253,0;.4462,13.9593,0;1.3122,14.4593,0;.8122,15.3253,0;-7.0311,6.9103,0;-6.1651,7.4103,0;-4.384,11.3253,0;-3.884,10.4593,0;-5.616,9.4593,0;-6.116,10.3253,0;-6.5311,6.0442,0;-5.25,10.8253,0;-5.0981,5.4282,0;-5.8481,4.9952,0;-4.799,8.0442,0;-8.5981,9.7583,0;
DuplicatesChEBI180085_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180085_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180085_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180085_s0_p0.sdf