CompChem-Database: details for selected entry

ChEBI185732_s0_p7 (100330)

FormulaC48H79NO10P
MW861.13
InChIKeyXURVVLJXKRLGNB-XSNUKPGQNA-M
Entry_Date2023-11-01
Net_Charge-1
Number_Atoms141
Number_Heavy_Atoms60
Number_Rings0
Number_Bonds140
Rotat_Bonds45
Unbranched_Chain21
Chiral_Centers2
ONatoms11
HB_Donor3
HB_Acceptor6
OpenEye_HB_Donors3
OpenEye_HB_Acceptors6
Lipinski_HB_Donors1
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP8.52
logP11.5657
PSA183.11
MR249.834
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-575.99471
PM7_Total_Energy_ev-10282.3519
PM7_Electronic_Energy_ev-143426.92838
PM7_Dipole_Debye28.41011
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-6.224
PM7_LUMO_Energy_ev2.314
PM7_COSMO_Area_square_ang792.22
PM7_COSMO_Volue_cubic_ang1209.79
PM7_Electron_Affinity_ev-2.314
PM7_Ionization_Energy_ev6.224
PM7_Energy_Gap_ev8.538
PM7_Global_Hardness_ev4.269
PM7_Global_Softness_ev0.23424689622862496
PM7_Chemical_Potential_ev-1.955
PM7_Electronigativity_ev1.955
PM7_Back_Donation_Energy_ev-1.06725
PM7_Electrophilicity_ev0.44764874677910516
OPENEYE_Name(2~{S})-2-azaniumyl-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]-oxido-phosphoryl]oxy-propanoate
SMILESC(=CCC=CCCCCC)CC=CCC=CCCCCCC(=O)OCC(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])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)[NH3+])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)/p-1/fC48H79NO10P/h49H/q-1
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)/p+1/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:m/E:m/rA:139cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s49;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;8.9282,-2.1961,0;7.9282,-2.1961,0;-2.5,-.866,0;-3,3.4641,0;9.9282,-3.9282,0;6.9282,-.4641,0;-3,-1.7321,0;-4,3.4641,0;10.9282,-3.9282,0;5.9282,-.4641,0;-.1699,6.8301,0;2.4282,5.5981,0;7.1244,11.1962,0;-.5,-6.0622,0;13.4282,-8.2583,0;-.5,.866,0;-1.5,-.866,0;-2.5,2.5981,0;9.4282,-3.0622,0;7.4282,-1.3301,0;-2.5,-2.5981,0;11.4282,-4.7942,0;-4.5,4.3301,0;5.4282,.4019,0;-1.0359,6.3301,0;2.9282,4.7321,0;-1,-5.1962,0;12.9282,-7.3923,0;-2,-3.4641,0;11.9282,-5.6602,0;-3.634,4.8301,0;4.9282,1.268,0;-1.9019,5.8301,0;3.4282,3.866,0;-1.5,-4.3301,0;12.4282,-6.5263,0;-2.7679,5.3301,0;4.4282,2.134,0;3.9282,3,0;6.7583,9.8301,0;1.5622,6.8301,0;3.2942,7.8301,0;7.6244,10.3301,0;2.4282,7.3301,0;8.4904,10.8301,0;-.1699,7.8301,0;1.4282,5.5981,0;6.1244,11.1962,0;5.5263,7.9641,0;7.6244,12.0622,0;4.5263,9.6962,0;.6962,6.3301,0;2.9282,6.4641,0;5.8923,9.3301,0;4.1603,8.3301,0;5.0263,8.8301,0;.5,0,0;-.75,2.1651,0;-.25,-1.299,0;-2.25,1.299,0;9.1782,-1.7631,0;7.6782,-2.6292,0;-2.75,-.433,0;-2.75,3.8971,0;9.6782,-4.3612,0;7.1782,-.0311,0;-3.5,-1.7321,0;-4.25,3.0311,0;11.1782,-3.4952,0;5.6782,-.8971,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;12.9952,-8.5083,0;13.8612,-8.0083,0;13.6782,-8.6913,0;-.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;8.9952,-3.3122,0;9.8612,-2.8122,0;7.8612,-1.0801,0;6.9952,-1.5801,0;-2.067,-2.3481,0;-2.933,-2.8481,0;10.9952,-5.0442,0;11.8612,-4.5442,0;-4.75,4.7631,0;-4.933,4.0801,0;5.8612,.6519,0;4.9952,.1519,0;-1.2859,6.7631,0;-.7859,5.8971,0;2.4952,4.4821,0;3.3612,4.9821,0;-1.433,-5.4462,0;-.567,-4.9462,0;13.3612,-7.1423,0;12.4952,-7.6423,0;-1.567,-3.2141,0;-2.433,-3.7141,0;11.4952,-5.9102,0;12.3612,-5.4102,0;-3.384,4.3971,0;-3.884,5.2631,0;5.3612,1.518,0;4.4952,1.018,0;-2.1519,6.2631,0;-1.6519,5.3971,0;2.9952,3.616,0;3.8612,4.116,0;-1.933,-4.5801,0;-1.067,-4.0801,0;12.8612,-6.2763,0;11.9952,-6.7763,0;-2.5179,4.8971,0;-3.0179,5.7631,0;4.8612,2.384,0;3.9952,1.884,0;3.4952,2.75,0;4.3612,3.25,0;6.5083,10.2631,0;7.0083,9.3971,0;1.3122,7.2631,0;1.8122,6.3971,0;3.5442,7.3971,0;3.0442,8.2631,0;7.8744,9.8971,0;2.1782,7.7631,0;8.7404,10.3971,0;8.2404,11.2631,0;8.9234,11.0801,0;
DuplicatesChEBI185732_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185732_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185732_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185732_s0_p7.sdf