CompChem-Database: details for selected entry

ChEBI190464_s0 (104468)

FormulaC45H91N2O6P
MW787.2
InChIKeyDLCISSOZWVGBGP-UXVJKGHBNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms146
Number_Heavy_Atoms54
Number_Rings0
Number_Bonds145
Rotat_Bonds45
Unbranched_Chain21
Chiral_Centers2
ONatoms8
HB_Donor3
HB_Acceptor4
OpenEye_HB_Donors2
OpenEye_HB_Acceptors4
Lipinski_HB_Donors2
Lipinski_HB_Acceptors8
Lipinski_Violations2
XLogP30
XLogP13.72
logP13.142
PSA114.9
MR236.488
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-466.59161
PM7_Total_Energy_ev-9080.94839
PM7_Electronic_Energy_ev-128933.43528
PM7_Dipole_Debye18.94985
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-7.635
PM7_LUMO_Energy_ev-0.866
PM7_COSMO_Area_square_ang762.17
PM7_COSMO_Volue_cubic_ang1170.01
PM7_Electron_Affinity_ev0.866
PM7_Ionization_Energy_ev7.635
PM7_Energy_Gap_ev6.769
PM7_Global_Hardness_ev3.3845
PM7_Global_Softness_ev0.2954646181119811
PM7_Chemical_Potential_ev-4.2505
PM7_Electronigativity_ev4.2505
PM7_Back_Donation_Energy_ev-0.846125
PM7_Electrophilicity_ev2.6690427315703946
OPENEYE_Name[(2~{S},3~{R})-2-[[(~{Z})-docos-13-enoyl]amino]-3-hydroxy-octadecyl] 2-(trimethylammonio)ethyl phosphate
SMILESC(=CCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(CCCCCCCCCCCCCCC)O)CCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCC[C@H]([C@@H](NC(=O)CCCCCCCCCCC/C=CCCCCCCCC)CO[P@](=O)(OCC[N+](C)(C)C)O)O
InChI1/C45H91N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-45(49)46-43(42-53-54(50,51)52-41-40-47(3,4)5)44(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h20-21,43-44,48H,6-19,22-42H2,1-5H3,(H-,46,49,50,51)/f/h46H
InChI_3D1S/C45H91N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-45(49)46-43(42-53-54(50,51)52-41-40-47(3,4)5)44(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h20-21,43-44,48H,6-19,22-42H2,1-5H3,(H-,46,49,50,51)/p+1/b21-20-/t43-,44+/m0/s1
AuxInfo1/2/N:4,5,6,7,8,12,13,17,18,22,23,24,27,19,30,14,32,9,33,1,2,10,15,20,25,34,28,35,31,36,29,37,26,38,21,39,16,40,11,41,42,43,44,45,3,46,47,51,49,48,50,52,53,54/E:(3,4,5)(50,51)/F:m/E:m/CRV:47+1,50-1/rA:145cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;;s1;s2;s3;s4;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s22;s20;s21;s23;s25;s26;s27;s28s29;s30;s32;s33;s34;s35;s36;s37;s38;s39;;s41;;s43;s40s44;s3s44;s6s7s8s41;;d3;;s45;s42;s43;s48d50s52s53;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;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;s45;s46;s51;/rC:;-.5,-.866,0;-12.5,-.866,0;-4,6.9282,0;-14,-17.7321,0;-14,6.2679,0;-13,5.2679,0;-15,5.2679,0;-.5,.866,0;-1.5,-.866,0;-11.5,-.866,0;-3.5,6.0622,0;-14,-16.7321,0;-1,1.7321,0;-2.5,-.866,0;-10.5,-.866,0;-3,5.1962,0;-14,-15.7321,0;-1.5,2.5981,0;-3.5,-.866,0;-9.5,-.866,0;-2.5,4.3301,0;-14,-14.7321,0;-2,3.4641,0;-4.5,-.866,0;-8.5,-.866,0;-14,-13.7321,0;-5.5,-.866,0;-7.5,-.866,0;-14,-12.7321,0;-6.5,-.866,0;-14,-11.7321,0;-14,-10.7321,0;-14,-9.7321,0;-14,-8.7321,0;-14,-7.7321,0;-14,-6.7321,0;-14,-5.7321,0;-14,-4.7321,0;-14,-3.7321,0;-14,4.2679,0;-14,3.2679,0;-14,-.7321,0;-14,-1.7321,0;-14,-2.7321,0;-13,-1.7321,0;-14,5.2679,0;-15,1.2679,0;-13,0,0;-13,1.2679,0;-15,-2.7321,0;-14,2.2679,0;-14,.2679,0;-14,1.2679,0;.5,0,0;-.25,-1.299,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-14.5,-17.7321,0;-13.5,-17.7321,0;-14,-18.2321,0;-14.5,6.2679,0;-13.5,6.2679,0;-14,6.7679,0;-13,5.7679,0;-13,4.7679,0;-12.5,5.2679,0;-15,4.7679,0;-15,5.7679,0;-15.5,5.2679,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-11.5,-1.366,0;-11.5,-.366,0;-3.067,6.3122,0;-3.933,5.8122,0;-13.5,-16.7321,0;-14.5,-16.7321,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-.366,0;-2.5,-1.366,0;-10.5,-1.366,0;-10.5,-.366,0;-2.567,5.4462,0;-3.433,4.9462,0;-13.5,-15.7321,0;-14.5,-15.7321,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-.366,0;-3.5,-1.366,0;-9.5,-1.366,0;-9.5,-.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-14.5,-14.7321,0;-13.5,-14.7321,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-.366,0;-4.5,-1.366,0;-8.5,-1.366,0;-8.5,-.366,0;-14.5,-13.7321,0;-13.5,-13.7321,0;-5.5,-.366,0;-5.5,-1.366,0;-7.5,-1.366,0;-7.5,-.366,0;-14.5,-12.7321,0;-13.5,-12.7321,0;-6.5,-.366,0;-6.5,-1.366,0;-14.5,-11.7321,0;-13.5,-11.7321,0;-14.5,-10.7321,0;-13.5,-10.7321,0;-14.5,-9.7321,0;-13.5,-9.7321,0;-14.5,-8.7321,0;-13.5,-8.7321,0;-14.5,-7.7321,0;-13.5,-7.7321,0;-14.5,-6.7321,0;-13.5,-6.7321,0;-14.5,-5.7321,0;-13.5,-5.7321,0;-14.5,-4.7321,0;-13.5,-4.7321,0;-14.5,-3.7321,0;-13.5,-3.7321,0;-14.5,4.2679,0;-13.5,4.2679,0;-13.5,3.2679,0;-14.5,3.2679,0;-14.5,-.7321,0;-13.5,-.7321,0;-14.5,-1.7321,0;-13.5,-2.7321,0;-12.75,-2.1651,0;-15.25,-3.1651,0;
DuplicatesChEBI190464_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190464_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190464_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190464_s0.sdf