CompChem-Database: details for selected entry

ChEBI184258_s0_p0 (98989)

FormulaC45H80NO10P
MW826.1
InChIKeyTXZOUFPFLPHSKU-RGVJGEEXNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms137
Number_Heavy_Atoms57
Number_Rings0
Number_Bonds136
Rotat_Bonds45
Unbranched_Chain20
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP9.36
logP12.4845
PSA181.49
MR235.578
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-589.74147
PM7_Total_Energy_ev-9927.21466
PM7_Electronic_Energy_ev-125508.84805
PM7_Dipole_Debye2.94278
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.479
PM7_LUMO_Energy_ev-0.587
PM7_COSMO_Area_square_ang818.98
PM7_COSMO_Volue_cubic_ang1159.58
PM7_Electron_Affinity_ev0.587
PM7_Ionization_Energy_ev9.479
PM7_Energy_Gap_ev8.892
PM7_Global_Hardness_ev4.446
PM7_Global_Softness_ev0.2249212775528565
PM7_Chemical_Potential_ev-5.033
PM7_Electronigativity_ev5.033
PM7_Back_Donation_Energy_ev-1.1115
PM7_Electrophilicity_ev2.848750449842555
OPENEYE_Name(2~{S})-2-amino-3-[[(2~{R})-2-henicosanoyloxy-3-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILESC(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)O)COC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC
InChI1/C45H80NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-44(48)56-41(39-54-57(51,52)55-40-42(46)45(49)50)38-53-43(47)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,22,26,28,41-42H,3-5,7,9-11,13,15-17,19-21,23-25,27,29-40,46H2,1-2H3,(H,49,50)(H,51,52)/f/h49,51H
InChI_3D1S/C45H80NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-44(48)56-41(39-54-57(51,52)55-40-42(46)45(49)50)38-53-43(47)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,22,26,28,41-42H,3-5,7,9-11,13,15-17,19-21,23-25,27,29-40,46H2,1-2H3,(H,49,50)(H,51,52)/b8-6-,14-12-,22-18-,28-26-/t41-,42+/m1/s1
AuxInfo1/1/N:13,12,21,17,25,7,27,5,29,15,31,3,33,1,35,14,37,2,39,40,38,4,36,16,34,6,32,8,30,18,28,22,26,23,24,19,20,42,43,41,45,44,9,10,11,46,47,48,49,51,50,52,53,56,55,54,57/E:(49,50)(51,52)/F:13,12,21,17,25,7,27,5,29,15,31,3,33,1,35,14,37,2,39,40,38,4,36,16,34,6,32,8,30,18,28,22,26,23,24,19,20,42,43,41,45,44,9,10,11,46,47,48,51,49,52,50,53,56,55,54,57/rA:137cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;;s1s2;s3s5;s4s6;s7s12;s8;s9;s10;s13;s18;s19s22;s20;s21;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38s39;;;;s11s41;s42s43;s44;d9;d10;d11;;s11;;s9s42;s10s45;s41;s43;d50s52s55s56;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s12;s13;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;-2,1.7321,0;.5,-2.5981,0;-3,3.4641,0;0,-3.4641,0;-4,3.4641,0;-6.5,7.7942,0;-4.866,10.1603,0;-1,12.6603,0;-2,-3.4641,0;-4.866,30.1603,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;-1,-3.4641,0;-4.5,4.3301,0;-6,6.9282,0;-4.866,11.1603,0;-4.866,29.1603,0;-5,5.1962,0;-5.5,6.0622,0;-4.866,12.1603,0;-4.866,28.1603,0;-4.866,13.1603,0;-4.866,27.1603,0;-4.866,14.1603,0;-4.866,26.1603,0;-4.866,15.1603,0;-4.866,25.1603,0;-4.866,16.1603,0;-4.866,24.1603,0;-4.866,17.1603,0;-4.866,23.1603,0;-4.866,18.1603,0;-4.866,22.1603,0;-4.866,19.1603,0;-4.866,21.1603,0;-4.866,20.1603,0;-1,10.6603,0;-5,8.6603,0;-3,8.6603,0;-1,11.6603,0;-4,8.6603,0;0,11.6603,0;-7.5,7.7942,0;-5.7321,9.6603,0;-.134,13.1603,0;0,8.6603,0;-1.866,13.1603,0;-1,7.6603,0;-6,8.6603,0;-4,9.6603,0;-1,9.6603,0;-2,8.6603,0;-1,8.6603,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,1.299,0;1,-2.5981,0;-2.75,3.8971,0;.25,-3.8971,0;-4.25,3.0311,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;-5.366,30.1603,0;-4.366,30.1603,0;-4.866,30.6603,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,2.8481,0;-2.933,2.3481,0;-1,-2.9641,0;-1,-3.9641,0;-4.067,4.5801,0;-4.933,4.0801,0;-6.433,6.6782,0;-5.567,7.1782,0;-5.366,11.1603,0;-4.366,11.1603,0;-4.366,29.1603,0;-5.366,29.1603,0;-4.567,5.4462,0;-5.433,4.9462,0;-5.933,5.8122,0;-5.067,6.3122,0;-5.366,12.1603,0;-4.366,12.1603,0;-4.366,28.1603,0;-5.366,28.1603,0;-5.366,13.1603,0;-4.366,13.1603,0;-4.366,27.1603,0;-5.366,27.1603,0;-5.366,14.1603,0;-4.366,14.1603,0;-4.366,26.1603,0;-5.366,26.1603,0;-5.366,15.1603,0;-4.366,15.1603,0;-4.366,25.1603,0;-5.366,25.1603,0;-5.366,16.1603,0;-4.366,16.1603,0;-4.366,24.1603,0;-5.366,24.1603,0;-5.366,17.1603,0;-4.366,17.1603,0;-4.366,23.1603,0;-5.366,23.1603,0;-5.366,18.1603,0;-4.366,18.1603,0;-4.366,22.1603,0;-5.366,22.1603,0;-5.366,19.1603,0;-4.366,19.1603,0;-4.366,21.1603,0;-5.366,21.1603,0;-5.366,20.1603,0;-4.366,20.1603,0;-.5,10.6603,0;-1.5,10.6603,0;-5,8.1603,0;-5,9.1603,0;-3,9.1603,0;-3,8.1603,0;-1.5,11.6603,0;-4,8.1603,0;.25,12.0933,0;.25,11.2272,0;-1.866,13.6603,0;-.567,7.4103,0;
DuplicatesChEBI184258_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184258_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184258_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184258_s0_p0.sdf