CompChem-Database: details for selected entry

ChEBI190181_s0_p7 (104273)

FormulaC48H89NO10P
MW871.21
InChIKeyGDWNLTGJVNCRIZ-NATAFIEPNA-M
Entry_Date2023-11-01
Net_Charge-1
Number_Atoms151
Number_Heavy_Atoms60
Number_Rings0
Number_Bonds150
Rotat_Bonds50
Unbranched_Chain21
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors6
Lipinski_HB_Donors1
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP12.19
logP12.6857
PSA183.11
MR252.204
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-701.76821
PM7_Total_Energy_ev-10421.13602
PM7_Electronic_Energy_ev-142784.46978
PM7_Dipole_Debye23.07993
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-6.295
PM7_LUMO_Energy_ev2.594
PM7_COSMO_Area_square_ang832.71
PM7_COSMO_Volue_cubic_ang1230.73
PM7_Electron_Affinity_ev-2.594
PM7_Ionization_Energy_ev6.295
PM7_Energy_Gap_ev8.889
PM7_Global_Hardness_ev4.4445
PM7_Global_Softness_ev0.22499718753515582
PM7_Chemical_Potential_ev-1.8505
PM7_Electronigativity_ev1.8505
PM7_Back_Donation_Energy_ev-1.111125
PM7_Electrophilicity_ev0.38523458769265384
OPENEYE_Name(2~{S})-2-azaniumyl-3-[[(2~{R})-3-[(13~{Z},16~{Z})-docosa-13,16-dienoyl]oxy-2-icosanoyloxy-propoxy]-oxido-phosphoryl]oxy-propanoate
SMILESC(=CCCCCC)CC=CCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])OC(=O)CCCCCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@@H](C(=O)O)[NH3+])O)COC(=O)CCCCCCCCCCC/C=CC/C=CCCCCC
InChI1/C48H90NO10P/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/h11,13,17,19,44-45H,3-10,12,14-16,18,20-43,49H2,1-2H3,(H,52,53)(H,54,55)/p-1/fC48H89NO10P/h49H/q-1
InChI_3D1S/C48H90NO10P/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/h11,13,17,19,44-45H,3-10,12,14-16,18,20-43,49H2,1-2H3,(H,52,53)(H,54,55)/p+1/b13-11-,19-17-/t44-,45+/m1/s1
AuxInfo1/1/N:8,9,15,16,21,22,17,26,11,30,3,34,1,37,10,39,2,41,4,43,12,18,42,23,27,40,31,38,35,36,32,33,28,29,24,25,19,20,13,14,45,46,44,48,47,5,6,7,49,50,51,52,54,53,55,56,59,58,57,60/E:(52,53)(54,55)/F:m/E:m/rA:149cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;s1s2;s3;s4;s5;s6;s8;s9;s11;s12;s13;s14;s15s17;s16;s18;s19;s20;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31s32;s33;s34;s36;s37;s38;s39;s40;s41s42;;;;s7s44;s45s46;s47;d5;d6;d7;;s7;;s5s45;s6s48;s44;s46;d53s55s58s59;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;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;s44;s45;s45;s46;s46;s47;s48;s49;s49;s49;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-8,12.1244,0;-6.366,14.4904,0;.5,11.9904,0;2,-5.1962,0;-6.366,33.4904,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;-7.5,11.2583,0;-6.366,15.4904,0;1.5,-4.3301,0;-6.366,32.4904,0;.5,-2.5981,0;-3,3.4641,0;-7,10.3923,0;-6.366,16.4904,0;1,-3.4641,0;-6.366,31.4904,0;-3.5,4.3301,0;-6.5,9.5263,0;-6.366,17.4904,0;-6.366,30.4904,0;-4,5.1962,0;-6,8.6603,0;-6.366,18.4904,0;-6.366,29.4904,0;-4.5,6.0622,0;-5.5,7.7942,0;-6.366,19.4904,0;-6.366,28.4904,0;-5,6.9282,0;-6.366,20.4904,0;-6.366,27.4904,0;-6.366,21.4904,0;-6.366,26.4904,0;-6.366,22.4904,0;-6.366,25.4904,0;-6.366,23.4904,0;-6.366,24.4904,0;-.5,12.9904,0;-6.5,12.9904,0;-4.5,12.9904,0;.5,12.9904,0;-5.5,12.9904,0;1.5,12.9904,0;-9,12.1244,0;-7.2321,13.9904,0;-.366,11.4904,0;-2.5,13.9904,0;1.366,11.4904,0;-2.5,11.9904,0;-7.5,12.9904,0;-5.5,13.9904,0;-1.5,12.9904,0;-3.5,12.9904,0;-2.5,12.9904,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,1.299,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-6.866,33.4904,0;-5.866,33.4904,0;-6.366,33.9904,0;-.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;-7.933,11.0083,0;-7.067,11.5083,0;-6.866,15.4904,0;-5.866,15.4904,0;1.933,-4.0801,0;1.067,-4.5801,0;-5.866,32.4904,0;-6.866,32.4904,0;.067,-2.8481,0;.933,-2.3481,0;-2.567,3.7141,0;-3.433,3.2141,0;-7.433,10.1423,0;-6.567,10.6423,0;-6.866,16.4904,0;-5.866,16.4904,0;1.433,-3.2141,0;.567,-3.7141,0;-5.866,31.4904,0;-6.866,31.4904,0;-3.067,4.5801,0;-3.933,4.0801,0;-6.933,9.2763,0;-6.067,9.7763,0;-6.866,17.4904,0;-5.866,17.4904,0;-5.866,30.4904,0;-6.866,30.4904,0;-3.567,5.4462,0;-4.433,4.9462,0;-6.433,8.4103,0;-5.567,8.9103,0;-6.866,18.4904,0;-5.866,18.4904,0;-5.866,29.4904,0;-6.866,29.4904,0;-4.067,6.3122,0;-4.933,5.8122,0;-5.933,7.5442,0;-5.067,8.0442,0;-6.866,19.4904,0;-5.866,19.4904,0;-5.866,28.4904,0;-6.866,28.4904,0;-4.567,7.1782,0;-5.433,6.6782,0;-6.866,20.4904,0;-5.866,20.4904,0;-5.866,27.4904,0;-6.866,27.4904,0;-6.866,21.4904,0;-5.866,21.4904,0;-5.866,26.4904,0;-6.866,26.4904,0;-6.866,22.4904,0;-5.866,22.4904,0;-5.866,25.4904,0;-6.866,25.4904,0;-6.866,23.4904,0;-5.866,23.4904,0;-5.866,24.4904,0;-6.866,24.4904,0;-.5,12.4904,0;-.5,13.4904,0;-6.5,12.4904,0;-6.5,13.4904,0;-4.5,13.4904,0;-4.5,12.4904,0;.5,13.4904,0;-5.5,12.4904,0;1.5,13.4904,0;1.5,12.4904,0;2,12.9904,0;
DuplicatesChEBI190181_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190181_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190181_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190181_s0_p7.sdf