CompChem-Database: details for selected entry

ChEBI184621_s0_p7 (99322)

FormulaC39H70NO8P
MW711.96
InChIKeyAXZGNYXIKBTCLT-JGQOHXQGNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms120
Number_Heavy_Atoms49
Number_Rings0
Number_Bonds119
Rotat_Bonds37
Unbranched_Chain17
Chiral_Centers1
ONatoms9
HB_Donor2
HB_Acceptor4
OpenEye_HB_Donors1
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP9.58
logP8.7861
PSA122.61
MR206.41
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-458.98294
PM7_Total_Energy_ev-8462.67087
PM7_Electronic_Energy_ev-108235.78582
PM7_Dipole_Debye9.70828
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.759
PM7_LUMO_Energy_ev0.496
PM7_COSMO_Area_square_ang674.25
PM7_COSMO_Volue_cubic_ang1003.29
PM7_Electron_Affinity_ev-0.496
PM7_Ionization_Energy_ev8.759
PM7_Energy_Gap_ev9.255
PM7_Global_Hardness_ev4.6275
PM7_Global_Softness_ev0.21609940572663425
PM7_Chemical_Potential_ev-4.1315
PM7_Electronigativity_ev4.1315
PM7_Back_Donation_Energy_ev-1.156875
PM7_Electrophilicity_ev1.8443319556996218
OPENEYE_Name2-(dimethylammonio)ethyl [(2~{S})-3-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-2-tetradecanoyloxy-propyl] phosphate
SMILESC(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(COP(=O)([O-])OCC[NH+](C)C)OC(=O)CCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCC(=O)O[C@H](CO[P@](=O)(OCC[NH+](C)C)O)COC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC
InChI1/C39H70NO8P/c1-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40(3)4)48-39(42)32-30-28-26-24-21-16-14-12-10-8-6-2/h7,9,13,15,18-19,22-23,37H,5-6,8,10-12,14,16-17,20-21,24-36H2,1-4H3,(H,43,44)/f/h40H
InChI_3D1S/C39H70NO8P/c1-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40(3)4)48-39(42)32-30-28-26-24-21-16-14-12-10-8-6-2/h7,9,13,15,18-19,22-23,37H,5-6,8,10-12,14,16-17,20-21,24-36H2,1-4H3,(H,43,44)/p+1/b9-7-,15-13-,19-18-,23-22-/t37-/m0/s1
AuxInfo1/1/N:11,12,13,14,18,22,7,26,5,28,16,30,3,32,1,34,15,2,4,17,33,6,8,31,19,29,23,27,24,25,20,21,35,36,37,38,39,9,10,40,41,42,43,44,45,47,48,46,49/E:(3,4)(43,44)/F:m/E:m/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;;;s1s2;s3s5;s4s6;s7s11;s8;s9;s10;s12;s19;s20s23;s21;s22;s25;s26;s27;s28;s29;s30;s31;s32s33;;s35;;;s37s38;s13s14s35;d9;d10;;;s9s37;s10s39;s36;s38;d43s44s47s48;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;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;s40;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;0,-3.4641,0;2,1.7321,0;7,1.7321,0;8.634,4.0981,0;-2,-3.4641,0;8.634,17.0981,0;16.5,1.5981,0;17.5,2.5981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-1,-3.4641,0;3,1.7321,0;6,1.7321,0;8.634,5.0981,0;8.634,16.0981,0;4,1.7321,0;5,1.7321,0;8.634,6.0981,0;8.634,15.0981,0;8.634,7.0981,0;8.634,14.0981,0;8.634,8.0981,0;8.634,13.0981,0;8.634,9.0981,0;8.634,12.0981,0;8.634,10.0981,0;8.634,11.0981,0;15.5,2.5981,0;14.5,2.5981,0;8.5,2.5981,0;10.5,2.5981,0;9.5,2.5981,0;16.5,2.5981,0;7.5,.866,0;7.7679,3.5981,0;12.5,3.5981,0;12.5,1.5981,0;7.5,2.5981,0;9.5,3.5981,0;13.5,2.5981,0;11.5,2.5981,0;12.5,2.5981,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1,-2.5981,0;1.75,3.0311,0;.25,-3.8971,0;1.75,1.299,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;8.134,17.0981,0;9.134,17.0981,0;8.634,17.5981,0;16,1.5981,0;17,1.5981,0;16.5,1.0981,0;17.5,3.0981,0;17.5,2.0981,0;18,2.5981,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;-1,-2.9641,0;-1,-3.9641,0;3,2.2321,0;3,1.2321,0;6,1.2321,0;6,2.2321,0;8.134,5.0981,0;9.134,5.0981,0;9.134,16.0981,0;8.134,16.0981,0;4,2.2321,0;4,1.2321,0;5,1.2321,0;5,2.2321,0;8.134,6.0981,0;9.134,6.0981,0;9.134,15.0981,0;8.134,15.0981,0;8.134,7.0981,0;9.134,7.0981,0;9.134,14.0981,0;8.134,14.0981,0;8.134,8.0981,0;9.134,8.0981,0;9.134,13.0981,0;8.134,13.0981,0;8.134,9.0981,0;9.134,9.0981,0;9.134,12.0981,0;8.134,12.0981,0;8.134,10.0981,0;9.134,10.0981,0;9.134,11.0981,0;8.134,11.0981,0;15.5,2.0981,0;15.5,3.0981,0;14.5,2.0981,0;14.5,3.0981,0;8.5,2.0981,0;8.5,3.0981,0;10.5,3.0981,0;10.5,2.0981,0;9.5,2.0981,0;16.5,3.0981,0;
DuplicatesChEBI184621_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184621_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184621_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184621_s0_p7.sdf