CompChem-Database: details for selected entry

ChEBI180743_s0 (96526)

FormulaC39H78NO7P
MW704.02
InChIKeyUVNCAZWEIMSFQV-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms127
Number_Heavy_Atoms48
Number_Rings0
Number_Bonds126
Rotat_Bonds39
Unbranched_Chain17
Chiral_Centers1
ONatoms8
HB_Donor1
HB_Acceptor3
OpenEye_HB_Donors0
OpenEye_HB_Acceptors3
Lipinski_HB_Donors0
Lipinski_HB_Acceptors8
Lipinski_Violations2
XLogP30
XLogP12.26
logP11.4507
PSA101.1
MR205.853
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-462.53682
PM7_Total_Energy_ev-8276.30256
PM7_Electronic_Energy_ev-97858.97386
PM7_Dipole_Debye16.74335
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.022
PM7_LUMO_Energy_ev-0.743
PM7_COSMO_Area_square_ang744.41
PM7_COSMO_Volue_cubic_ang1009.87
PM7_Electron_Affinity_ev0.743
PM7_Ionization_Energy_ev8.022
PM7_Energy_Gap_ev7.279
PM7_Global_Hardness_ev3.6395
PM7_Global_Softness_ev0.27476301689792554
PM7_Chemical_Potential_ev-4.3825
PM7_Electronigativity_ev4.3825
PM7_Back_Donation_Energy_ev-0.909875
PM7_Electrophilicity_ev2.6385913243577415
OPENEYE_Name[(2~{S})-2-[(~{Z})-hexadec-1-enoxy]-3-pentadecanoyloxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILESC(=COC(COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCC/C=CO[C@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)COC(=O)CCCCCCCCCCCCCC
InChI1/C39H78NO7P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-34-44-38(37-47-48(42,43)46-35-33-40(3,4)5)36-45-39(41)32-30-28-26-24-22-19-17-15-13-11-9-7-2/h31,34,38H,6-30,32-33,35-37H2,1-5H3
InChI_3D1S/C39H78NO7P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-34-44-38(37-47-48(42,43)46-35-33-40(3,4)5)36-45-39(41)32-30-28-26-24-22-19-17-15-13-11-9-7-2/h31,34,38H,6-30,32-33,35-37H2,1-5H3/p+1/b34-31-/t38-/m0/s1
AuxInfo1/0/N:4,5,6,7,8,11,12,15,16,19,20,23,24,27,28,31,32,33,34,29,25,30,21,26,17,22,13,18,9,14,1,10,35,2,36,37,38,39,3,40,42,41,43,44,45,46,47,48/E:(3,4,5)(42,43)/CRV:40+1,42-1/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;;s1;s3;s4;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29s31;s30s32;;s35;;;s37s38;s6s7s8s35;;d3;;s2s39;s3s37;s36;s38;s41d43s46s47;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;/rC:;-.5,-.866,0;-.2679,-3.7321,0;-7,12.1244,0;11.8564,-10.732,0;-8.9282,2.2679,0;-8.5622,.9019,0;-7.5622,2.634,0;-.5,.866,0;.5981,-4.2321,0;-6.5,11.2583,0;10.9904,-10.232,0;-1,1.7321,0;1.4641,-4.7321,0;-6,10.3923,0;10.1244,-9.732,0;-1.5,2.5981,0;2.3301,-5.2321,0;-5.5,9.5263,0;9.2583,-9.232,0;-2,3.4641,0;3.1962,-5.7321,0;-5,8.6603,0;8.3923,-8.732,0;-2.5,4.3301,0;4.0622,-6.232,0;-4.5,7.7942,0;7.5263,-8.232,0;-3,5.1962,0;4.9282,-6.732,0;-4,6.9282,0;6.6603,-7.732,0;-3.5,6.0622,0;5.7942,-7.232,0;-7.1962,1.2679,0;-6.3301,.7679,0;-1.134,-2.2321,0;-2.866,-1.2321,0;-2,-1.7321,0;-8.0622,1.7679,0;-4.0981,.634,0;-1.134,-4.2321,0;-5.0981,-1.0981,0;-1.5,-.866,0;-.2679,-2.7321,0;-5.4641,.2679,0;-3.7321,-.7321,0;-4.5981,-.2321,0;.5,0,0;-.25,-1.299,0;-7.433,11.8744,0;-6.567,12.3744,0;-7.25,12.5574,0;11.6064,-11.1651,0;12.1064,-10.299,0;12.2894,-10.982,0;-9.1782,1.8349,0;-8.6782,2.701,0;-9.3612,2.5179,0;-8.9952,1.1519,0;-8.1292,.6519,0;-8.8122,.4689,0;-7.1292,2.384,0;-7.9952,2.884,0;-7.3122,3.067,0;-.933,.616,0;-.067,1.116,0;.3481,-4.6651,0;.8481,-3.799,0;-6.067,11.5083,0;-6.933,11.0083,0;11.2404,-9.799,0;10.7404,-10.6651,0;-1.433,1.4821,0;-.567,1.9821,0;1.2141,-5.1651,0;1.7141,-4.299,0;-5.567,10.6423,0;-6.433,10.1423,0;10.3744,-9.299,0;9.8744,-10.1651,0;-1.933,2.3481,0;-1.067,2.8481,0;2.0801,-5.6651,0;2.5801,-4.799,0;-5.067,9.7763,0;-5.933,9.2763,0;9.5083,-8.799,0;9.0083,-9.6651,0;-2.433,3.2141,0;-1.567,3.7141,0;2.9462,-6.1651,0;3.4462,-5.299,0;-4.567,8.9103,0;-5.433,8.4103,0;8.6423,-8.299,0;8.1423,-9.1651,0;-2.933,4.0801,0;-2.067,4.5801,0;3.8122,-6.6651,0;4.3122,-5.799,0;-4.067,8.0442,0;-4.933,7.5442,0;7.7763,-7.799,0;7.2763,-8.6651,0;-3.433,4.9462,0;-2.567,5.4462,0;4.6782,-7.1651,0;5.1782,-6.299,0;-3.567,7.1782,0;-4.433,6.6782,0;6.9103,-7.299,0;6.4103,-8.1651,0;-3.933,5.8122,0;-3.067,6.3122,0;5.5442,-7.6651,0;6.0442,-6.799,0;-6.9462,1.701,0;-7.4462,.8349,0;-6.5801,.3349,0;-6.0801,1.201,0;-1.384,-2.6651,0;-.884,-1.799,0;-2.616,-.799,0;-3.116,-1.6651,0;-2.25,-2.1651,0;
DuplicatesChEBI180743_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180743_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180743_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180743_s0.sdf