CompChem-Database: details for selected entry

ChEBI178527_s0 (94658)

FormulaC40H76NO8P
MW730.02
InChIKeyADIAWBPVWHYXNV-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms127
Number_Heavy_Atoms50
Number_Rings0
Number_Bonds126
Rotat_Bonds39
Unbranched_Chain19
Chiral_Centers1
ONatoms9
HB_Donor1
HB_Acceptor4
OpenEye_HB_Donors0
OpenEye_HB_Acceptors4
Lipinski_HB_Donors0
Lipinski_HB_Acceptors9
Lipinski_Violations2
XLogP30
XLogP11.04
logP10.7958
PSA118.17
MR210.386
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-480.45426
PM7_Total_Energy_ev-8667.06315
PM7_Electronic_Energy_ev-101749.21444
PM7_Dipole_Debye16.37304
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.161
PM7_LUMO_Energy_ev-0.692
PM7_COSMO_Area_square_ang764.46
PM7_COSMO_Volue_cubic_ang1040.33
PM7_Electron_Affinity_ev0.692
PM7_Ionization_Energy_ev8.161
PM7_Energy_Gap_ev7.469
PM7_Global_Hardness_ev3.7345
PM7_Global_Softness_ev0.2677734636497523
PM7_Chemical_Potential_ev-4.4265
PM7_Electronigativity_ev4.4265
PM7_Back_Donation_Energy_ev-0.933625
PM7_Electrophilicity_ev2.6233635359485876
OPENEYE_Name[(2~{R})-2-dodecanoyloxy-3-[(11~{Z},14~{Z})-icosa-11,14-dienoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILESC(=CCCCCC)CC=CCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCC(=O)O[C@@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)COC(=O)CCCCCCCCC/C=CC/C=CCCCCC
InChI1/C40H76NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-25-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-24-15-13-11-9-7-2/h14,16,18-19,38H,6-13,15,17,20-37H2,1-5H3
InChI_3D1S/C40H76NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-25-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-24-15-13-11-9-7-2/h14,16,18-19,38H,6-13,15,17,20-37H2,1-5H3/p+1/b16-14-,19-18-/t38-/m1/s1
AuxInfo1/0/N:7,8,9,10,11,17,18,23,24,19,28,13,32,3,35,1,12,2,4,14,20,25,29,34,33,30,31,26,27,21,22,15,16,36,37,38,39,40,5,6,41,43,44,42,45,46,48,49,47,50/E:(3,4,5)(44,45)/CRV:41+1,44-1/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;;;s1s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s16;s17s19;s18;s20;s21;s22;s24;s25;s26;s27;s28;s29s30;s31;s32s34;;s36;;;s38s39;s9s10s11s36;;d5;d6;;s5s38;s6s40;s37;s39;s42d45s48s49;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;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;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;2.5,9.5981,0;.134,11.232,0;2,-5.1962,0;-10.866,11.232,0;1.634,20.0981,0;2.634,19.0981,0;.634,19.0981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;2.5,8.5981,0;-.866,11.232,0;1.5,-4.3301,0;-9.866,11.232,0;.5,-2.5981,0;1.5,2.5981,0;2.5,7.5981,0;-1.866,11.232,0;1,-3.4641,0;-8.866,11.232,0;2.5,2.5981,0;2.5,6.5981,0;-2.866,11.232,0;-7.866,11.232,0;2.5,3.5981,0;2.5,5.5981,0;-3.866,11.232,0;-6.866,11.232,0;2.5,4.5981,0;-4.866,11.232,0;-5.866,11.232,0;1.634,18.0981,0;1.634,17.0981,0;1.634,11.0981,0;1.634,13.0981,0;1.634,12.0981,0;1.634,19.0981,0;.634,15.0981,0;3.366,10.0981,0;.634,10.366,0;2.634,15.0981,0;1.634,10.0981,0;.634,12.0981,0;1.634,16.0981,0;1.634,14.0981,0;1.634,15.0981,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-10.866,10.732,0;-10.866,11.732,0;-11.366,11.232,0;1.134,20.0981,0;2.134,20.0981,0;1.634,20.5981,0;2.634,19.5981,0;2.634,18.5981,0;3.134,19.0981,0;.634,18.5981,0;.634,19.5981,0;.134,19.0981,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;3,8.5981,0;2,8.5981,0;-.866,10.732,0;-.866,11.732,0;1.933,-4.0801,0;1.067,-4.5801,0;-9.866,11.732,0;-9.866,10.732,0;.067,-2.8481,0;.933,-2.3481,0;1.5,3.0981,0;1.5,2.0981,0;3,7.5981,0;2,7.5981,0;-1.866,10.732,0;-1.866,11.732,0;1.433,-3.2141,0;.567,-3.7141,0;-8.866,11.732,0;-8.866,10.732,0;3,2.5981,0;2.5,2.0981,0;3,6.5981,0;2,6.5981,0;-2.866,10.732,0;-2.866,11.732,0;-7.866,11.732,0;-7.866,10.732,0;2,3.5981,0;3,3.5981,0;3,5.5981,0;2,5.5981,0;-3.866,10.732,0;-3.866,11.732,0;-6.866,11.732,0;-6.866,10.732,0;2,4.5981,0;3,4.5981,0;-4.866,10.732,0;-4.866,11.732,0;-5.866,11.732,0;-5.866,10.732,0;2.134,18.0981,0;1.134,18.0981,0;2.134,17.0981,0;1.134,17.0981,0;2.134,11.0981,0;1.134,11.0981,0;1.134,13.0981,0;2.134,13.0981,0;2.134,12.0981,0;
DuplicatesChEBI178527_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178527_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178527_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178527_s0.sdf