CompChem-Database: details for selected entry

ChEBI185732_s0_p0 (100329)

FormulaC48H80NO10P
MW862.13
InChIKeyXURVVLJXKRLGNB-YHBHEUKLNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms140
Number_Heavy_Atoms60
Number_Rings0
Number_Bonds139
Rotat_Bonds45
Unbranched_Chain21
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP8.47
logP12.9828
PSA181.49
MR248.577
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-540.00965
PM7_Total_Energy_ev-10293.76294
PM7_Electronic_Energy_ev-151490.54316
PM7_Dipole_Debye2.88163
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.549
PM7_LUMO_Energy_ev-0.625
PM7_COSMO_Area_square_ang731.25
PM7_COSMO_Volue_cubic_ang1175.29
PM7_Electron_Affinity_ev0.625
PM7_Ionization_Energy_ev9.549
PM7_Energy_Gap_ev8.924
PM7_Global_Hardness_ev4.462
PM7_Global_Softness_ev0.22411474675033619
PM7_Chemical_Potential_ev-5.087
PM7_Electronigativity_ev5.087
PM7_Back_Donation_Energy_ev-1.1155
PM7_Electrophilicity_ev2.8997724114746752
OPENEYE_Name(2~{S})-2-amino-3-[[(2~{R})-3-[(7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoyl]oxy-2-[(8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoyl]oxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILESC(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCC=CCC=CCC=CCCCCC
Canonical_SMILESCCCCC/C=CC/C=CC/C=CCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)O)COC(=O)CCCCC/C=CC/C=CC/C=CC/C=CCCCCC
InChI1/C48H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-46(50)56-41-44(42-57-60(54,55)58-43-45(49)48(52)53)59-47(51)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,22,24,26-29,44-45H,3-10,15-16,21,23,25,30-43,49H2,1-2H3,(H,52,53)(H,54,55)/f/h52,54H
InChI_3D1S/C48H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-46(50)56-41-44(42-57-60(54,55)58-43-45(49)48(52)53)59-47(51)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,22,24,26-29,44-45H,3-10,15-16,21,23,25,30-43,49H2,1-2H3,(H,52,53)(H,54,55)/b13-11-,14-12-,19-17-,20-18-,24-22-,28-26-,29-27-/t44-,45+/m1/s1
AuxInfo1/1/N:18,19,31,32,39,40,33,34,25,26,11,13,7,9,21,23,3,5,1,6,20,2,24,4,22,10,8,14,12,28,27,36,35,42,41,43,37,38,29,30,45,46,44,48,47,15,16,17,49,50,51,52,54,53,55,56,59,58,57,60/E:(52,53)(54,55)/F:18,19,31,32,39,40,33,34,25,26,11,13,7,9,21,23,3,5,1,6,20,2,24,4,22,10,8,14,12,28,27,36,35,42,41,43,37,38,29,30,45,46,44,48,47,15,16,17,49,50,51,54,52,55,53,56,59,58,57,60/rA:140cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;w7;w8;w9;w10;;;;;;s1s2;s3s7;s4s8;s5s9;s6s10;s11;s13;s12;s14;s15;s16;s18;s19;s25;s26;s27;s28;s29;s30;s31s33;s32s34;s35s37;s36;s38s42;;;;s17s44;s45s46;s47;d15;d16;d17;;s17;;s15s45;s16s48;s44;s46;d53s55s58s59;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;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;s44;s45;s45;s46;s46;s47;s48;s49;s49;s54;s55;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;2.0263,17.7583,0;2.0263,16.7583,0;-2.5,-.866,0;-3,3.4641,0;3.7583,18.7583,0;.2942,15.7583,0;-3,-1.7321,0;-4,3.4641,0;3.7583,19.7583,0;.2942,14.7583,0;-7,8.6603,0;-5.768,11.2583,0;-5.5359,15.8564,0;-.5,-6.0622,0;8.0885,22.2583,0;-.5,.866,0;-1.5,-.866,0;-2.5,2.5981,0;2.8923,18.2583,0;1.1602,16.2583,0;-2.5,-2.5981,0;4.6244,20.2583,0;-4.5,4.3301,0;-.5718,14.2583,0;-6.5,7.7942,0;-4.9019,11.7583,0;-1,-5.1962,0;7.2224,21.7583,0;-2,-3.4641,0;5.4904,20.7583,0;-5,5.1962,0;-1.4378,13.7583,0;-6,6.9282,0;-4.0359,12.2583,0;-1.5,-4.3301,0;6.3564,21.2583,0;-5.5,6.0622,0;-2.3039,13.2583,0;-3.1699,12.7583,0;-7.268,14.8564,0;-7,10.3923,0;-8,12.1244,0;-6.4019,15.3564,0;-7.5,11.2583,0;-5.9019,14.4904,0;-8,8.6603,0;-5.768,10.2583,0;-4.6699,15.3564,0;-9.5,14.7224,0;-5.5359,16.8564,0;-9.866,13.3564,0;-6.5,9.5263,0;-6.634,11.7583,0;-8.134,14.3564,0;-8.5,12.9904,0;-9,13.8564,0;.5,0,0;-.75,2.1651,0;-.25,-1.299,0;-2.25,1.299,0;1.5933,18.0083,0;2.4593,16.5083,0;-2.75,-.433,0;-2.75,3.8971,0;4.1913,18.5083,0;-.1388,16.0083,0;-3.5,-1.7321,0;-4.25,3.0311,0;3.3253,20.0083,0;.7272,14.5083,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;8.3385,21.8253,0;7.8385,22.6913,0;8.5215,22.5083,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-2.067,2.8481,0;-2.933,2.3481,0;3.1423,17.8253,0;2.6423,18.6913,0;.9102,16.6913,0;1.4102,15.8253,0;-2.067,-2.3481,0;-2.933,-2.8481,0;4.8744,19.8253,0;4.3744,20.6913,0;-4.067,4.5801,0;-4.933,4.0801,0;-.8218,14.6913,0;-.3218,13.8253,0;-6.933,7.5442,0;-6.067,8.0442,0;-4.6519,11.3253,0;-5.1519,12.1913,0;-1.433,-5.4462,0;-.567,-4.9462,0;6.9724,22.1913,0;7.4724,21.3253,0;-1.567,-3.2141,0;-2.433,-3.7141,0;5.7404,20.3253,0;5.2404,21.1913,0;-4.567,5.4462,0;-5.433,4.9462,0;-1.6878,14.1913,0;-1.1878,13.3253,0;-6.433,6.6782,0;-5.567,7.1782,0;-3.7859,11.8253,0;-4.2859,12.6913,0;-1.933,-4.5801,0;-1.067,-4.0801,0;6.1064,21.6913,0;6.6064,20.8253,0;-5.067,6.3122,0;-5.933,5.8122,0;-2.5539,13.6913,0;-2.0539,12.8253,0;-2.9199,12.3253,0;-3.4199,13.1913,0;-7.518,15.2894,0;-7.018,14.4234,0;-7.433,10.1423,0;-6.567,10.6423,0;-7.567,12.3744,0;-8.433,11.8744,0;-6.6519,15.7894,0;-7.933,11.0083,0;-5.4019,14.4904,0;-6.1519,14.0574,0;-5.1029,17.1064,0;-10.299,13.6064,0;
DuplicatesChEBI185732_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185732_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185732_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185732_s0_p0.sdf