CompChem-Database: details for selected entry

ChEBI185481_s0_p0 (100109)

FormulaC46H74NO10P
MW832.07
InChIKeyDEZJGMDFTNSPGN-CBLWPEHYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms132
Number_Heavy_Atoms58
Number_Rings0
Number_Bonds131
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
XLogP6.83
logP11.9786
PSA181.49
MR238.489
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-500.14265
PM7_Total_Energy_ev-9965.99611
PM7_Electronic_Energy_ev-139034.4826
PM7_Dipole_Debye3.76246
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.529
PM7_LUMO_Energy_ev-0.561
PM7_COSMO_Area_square_ang727.7
PM7_COSMO_Volue_cubic_ang1151.1
PM7_Electron_Affinity_ev0.561
PM7_Ionization_Energy_ev9.529
PM7_Energy_Gap_ev8.968
PM7_Global_Hardness_ev4.484
PM7_Global_Softness_ev0.22301516503122212
PM7_Chemical_Potential_ev-5.045
PM7_Electronigativity_ev5.045
PM7_Back_Donation_Energy_ev-1.121
PM7_Electrophilicity_ev2.8380937778768955
OPENEYE_Name(2~{S})-2-amino-3-[hydroxy-[(2~{R})-3-[(5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoyl]oxy-2-[(8~{Z},11~{Z},14~{Z},17~{Z})-icosa-8,11,14,17-tetraenoyl]oxy-propoxy]phosphoryl]oxy-propanoic acid
SMILESC(=CCC=CCC)CC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCC=CCC=CCC=CCC=CCCCCC)COP(=O)(O)OCC(C(=O)O)N
Canonical_SMILESCCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)OC[C@@H](OC(=O)CCCCCC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OC[C@@H](C(=O)O)N)O
InChI1/C46H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(48)54-39-42(40-55-58(52,53)56-41-43(47)46(50)51)57-45(49)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,23-26,29,31,42-43H,3-5,7,9-10,15-16,21-22,27-28,30,32-41,47H2,1-2H3,(H,50,51)(H,52,53)/f/h50,52H
InChI_3D1S/C46H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(48)54-39-42(40-55-58(52,53)56-41-43(47)46(50)51)57-45(49)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,23-26,29,31,42-43H,3-5,7,9-10,15-16,21-22,27-28,30,32-41,47H2,1-2H3,(H,50,51)(H,52,53)/b8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-/t42-,43+/m1/s1
AuxInfo1/1/N:21,20,34,28,39,13,36,9,30,24,15,5,11,1,27,22,8,3,4,7,23,26,2,12,6,16,25,31,10,37,14,40,29,41,35,38,32,33,43,44,42,46,45,17,18,19,47,48,49,50,52,51,53,54,57,56,55,58/E:(50,51)(52,53)/F:21,20,34,28,39,13,36,9,30,24,15,5,11,1,27,22,8,3,4,7,23,26,2,12,6,16,25,31,10,37,14,40,29,41,35,38,32,33,43,44,42,46,45,17,18,19,47,48,49,52,50,53,51,54,57,56,55,58/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;w1;w2;w3;w4;;;;;w9;w10;w11;w12;;;;;;s1s3;s2s4;s5s9;s6s10;s7s12;s8s11;s13s20;s14;s15;s16;s17;s18;s21;s29s32;s30;s31;s33;s34s36;s37;s38s40;;;;s19s42;s43s44;s45;d17;d18;d19;;s19;;s17s43;s18s46;s42;s44;d51s53s56s57;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s20;s20;s20;s21;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;s46;s47;s47;s52;s53;/rC:;2.6603,16.1244,0;-1,1.7321,0;2.6603,14.1244,0;-.5,-.866,0;1.7942,16.6244,0;-.5,2.5981,0;3.5263,13.6244,0;.5,-2.5981,0;.0622,15.6244,0;3.5263,11.6244,0;-1.5,4.3301,0;0,-3.4641,0;-.8038,16.1244,0;4.3923,11.1244,0;-1,5.1962,0;-4.2679,14.1244,0;-4.5,11.2583,0;-6.232,8.5263,0;-2,-3.4641,0;4.3923,6.1244,0;-.5,.866,0;2.6603,15.1244,0;0,-1.7321,0;.9282,16.1244,0;-1,3.4641,0;3.5263,12.6244,0;-1,-3.4641,0;-1.6699,15.6244,0;4.3923,10.1244,0;-1.5,6.0622,0;-3.4019,14.6244,0;-4,10.3923,0;4.3923,7.1244,0;-2.5359,15.1244,0;4.3923,9.1244,0;-2,6.9282,0;-3.5,9.5263,0;4.3923,8.1244,0;-2.5,7.7942,0;-3,8.6603,0;-7.5981,8.8923,0;-5.134,12.6244,0;-6.866,11.6244,0;-7.0981,8.0263,0;-6,12.1244,0;-6.5981,7.1603,0;-5.134,14.6244,0;-4,12.1244,0;-5.366,8.0263,0;-9.4641,10.1244,0;-6.232,9.5263,0;-9.0981,11.4904,0;-4.2679,13.1244,0;-5.5,11.2583,0;-8.0981,9.7583,0;-7.732,11.1244,0;-8.5981,10.6244,0;.5,0,0;3.0933,16.3744,0;-1.5,1.7321,0;2.2272,13.8744,0;-1,-.866,0;1.7942,17.1244,0;0,2.5981,0;3.9593,13.8744,0;1,-2.5981,0;.0622,15.1244,0;3.0933,11.3744,0;-2,4.3301,0;.25,-3.8971,0;-.8038,16.6244,0;4.8253,11.3744,0;-.5,5.1962,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;3.8923,6.1244,0;4.8923,6.1244,0;4.3923,5.6244,0;-.933,.616,0;-.067,1.116,0;2.1603,15.1244,0;3.1603,15.1244,0;.433,-1.4821,0;-.433,-1.9821,0;1.1782,15.6913,0;.6782,16.5574,0;-1.433,3.2141,0;-.567,3.7141,0;3.0263,12.6244,0;4.0263,12.6244,0;-1,-2.9641,0;-1,-3.9641,0;-1.4199,15.1913,0;-1.9199,16.0574,0;3.8923,10.1244,0;4.8923,10.1244,0;-1.933,5.8122,0;-1.067,6.3122,0;-3.6519,15.0574,0;-3.1519,14.1913,0;-3.567,10.6423,0;-4.433,10.1423,0;4.8923,7.1244,0;3.8923,7.1244,0;-2.2859,14.6913,0;-2.7859,15.5574,0;3.8923,9.1244,0;4.8923,9.1244,0;-2.433,6.6782,0;-1.567,7.1782,0;-3.067,9.7763,0;-3.933,9.2763,0;4.8923,8.1244,0;3.8923,8.1244,0;-2.933,7.5442,0;-2.067,8.0442,0;-2.567,8.9103,0;-3.433,8.4103,0;-8.0311,8.6423,0;-7.1651,9.1423,0;-5.384,13.0574,0;-4.884,12.1913,0;-6.616,11.1913,0;-7.116,12.0574,0;-7.5311,7.7763,0;-6.25,12.5574,0;-6.0981,7.1603,0;-6.8481,6.7272,0;-5.799,9.7763,0;-9.5981,11.4904,0;
DuplicatesChEBI185481_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185481_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185481_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185481_s0_p0.sdf