CompChem-Database: details for selected entry

ChEBI190215_s0 (104313)

FormulaC39H77N2O6P
MW701.02
InChIKeyKWBUHXGHUWSKEX-JGQOHXQGNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms126
Number_Heavy_Atoms48
Number_Rings0
Number_Bonds125
Rotat_Bonds38
Unbranched_Chain15
Chiral_Centers2
ONatoms8
HB_Donor3
HB_Acceptor4
OpenEye_HB_Donors2
OpenEye_HB_Acceptors4
Lipinski_HB_Donors2
Lipinski_HB_Acceptors8
Lipinski_Violations2
XLogP30
XLogP10.1
logP10.5774
PSA114.9
MR207.172
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-417.35182
PM7_Total_Energy_ev-8153.92641
PM7_Electronic_Energy_ev-107530.13947
PM7_Dipole_Debye13.92364
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-7.99
PM7_LUMO_Energy_ev-0.541
PM7_COSMO_Area_square_ang699.29
PM7_COSMO_Volue_cubic_ang1021.59
PM7_Electron_Affinity_ev0.541
PM7_Ionization_Energy_ev7.99
PM7_Energy_Gap_ev7.449
PM7_Global_Hardness_ev3.7245
PM7_Global_Softness_ev0.26849241508927374
PM7_Chemical_Potential_ev-4.2655
PM7_Electronigativity_ev4.2655
PM7_Back_Donation_Energy_ev-0.931125
PM7_Electrophilicity_ev2.442541314270372
OPENEYE_Name[(~{E},2~{S},3~{S})-2-[[(~{E})-hexadec-3-enoyl]amino]-3-hydroxy-octadec-5-enyl] 2-(trimethylammonio)ethyl phosphate
SMILESC(=CCCCCCCCCCCCC)CC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(CC=CCCCCCCCCCCCC)O
Canonical_SMILESCCCCCCCCCCCC/C=C/CC(=O)N[C@H]([C@H](C/C=C/CCCCCCCCCCCC)O)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI1/C39H77N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h28-31,37-38,42H,6-27,32-36H2,1-5H3,(H-,40,43,44,45)/f/h40H
InChI_3D1S/C39H77N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h28-31,37-38,42H,6-27,32-36H2,1-5H3,(H-,40,43,44,45)/p+1/b30-28+,31-29+/t37-,38-/m0/s1
AuxInfo1/2/N:7,6,8,9,10,16,15,20,19,24,23,28,27,32,31,34,33,30,29,26,25,22,21,18,17,13,12,3,2,4,1,14,11,35,36,37,38,39,5,40,41,45,43,42,44,46,47,48/E:(3,4,5)(44,45)/F:m/E:m/CRV:41+1,44-1/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;;;;s1s5;s2;s3;s4;s6;s7;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29s31;s30s32;;s35;;s37;s14s38;s5s38;s8s9s10s35;;d5;;s39;s36;s37;s42d44s46s47;s1;s2;s3;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;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;s39;s40;s45;/rC:;-.5,-.866,0;1.5981,5.9641,0;1.5981,4.9641,0;-1,1.7321,0;5.5,-11.2583,0;11.9904,11.9641,0;-7.9282,-.5359,0;-6.5622,-.9019,0;-7.5622,.8301,0;-.5,.866,0;0,-1.7321,0;2.4641,6.4641,0;.7321,4.4641,0;5,-10.3923,0;11.1244,11.4641,0;.5,-2.5981,0;3.3301,6.9641,0;4.5,-9.5263,0;10.2583,10.9641,0;1,-3.4641,0;4.1962,7.4641,0;4,-8.6603,0;9.3923,10.4641,0;1.5,-4.3301,0;5.0622,7.9641,0;3.5,-7.7942,0;8.5263,9.9641,0;2,-5.1962,0;5.9282,8.4641,0;3,-6.9282,0;7.6603,9.4641,0;2.5,-6.0622,0;6.7942,8.9641,0;-6.1962,.4641,0;-5.3301,.9641,0;-1.866,2.9641,0;-1,3.4641,0;-.134,3.9641,0;-.5,2.5981,0;-7.0622,-.0359,0;-4.0981,2.8301,0;-2,1.7321,0;-3.0981,1.0981,0;-.634,4.8301,0;-4.4641,1.4641,0;-2.7321,2.4641,0;-3.5981,1.9641,0;.5,0,0;-1,-.866,0;1.1651,6.2141,0;2.0311,4.7141,0;5.933,-11.0083,0;5.067,-11.5083,0;5.75,-11.6913,0;12.2404,11.5311,0;11.7404,12.3971,0;12.4234,12.2141,0;-8.1782,-.1029,0;-7.6782,-.9689,0;-8.3612,-.7859,0;-6.9952,-1.1519,0;-6.1292,-.6519,0;-6.3122,-1.3349,0;-7.1292,1.0801,0;-7.8122,1.2631,0;-7.9952,.5801,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;2.7141,6.0311,0;2.2141,6.8971,0;.4821,4.8971,0;.9821,4.0311,0;4.567,-10.6423,0;5.433,-10.1423,0;10.8744,11.8971,0;11.3744,11.0311,0;.933,-2.3481,0;.067,-2.8481,0;3.5801,6.5311,0;3.0801,7.3971,0;4.067,-9.7763,0;4.933,-9.2763,0;10.0083,11.3971,0;10.5083,10.5311,0;1.433,-3.2141,0;.567,-3.7141,0;4.4462,7.0311,0;3.9462,7.8971,0;3.567,-8.9103,0;4.433,-8.4103,0;9.1423,10.8971,0;9.6423,10.0311,0;1.933,-4.0801,0;1.067,-4.5801,0;5.3122,7.5311,0;4.8122,8.3971,0;3.067,-8.0442,0;3.933,-7.5442,0;8.2763,10.3971,0;8.7763,9.5311,0;2.433,-4.9462,0;1.567,-5.4462,0;6.1782,8.0311,0;5.6782,8.8971,0;2.567,-7.1782,0;3.433,-6.6782,0;7.4103,9.8971,0;7.9103,9.0311,0;2.933,-5.8122,0;2.067,-6.3122,0;7.0442,8.5311,0;6.5442,9.3971,0;-6.4462,.8971,0;-5.9462,.0311,0;-5.0801,.5311,0;-5.5801,1.3971,0;-2.116,3.3971,0;-1.616,2.5311,0;-1.25,3.8971,0;.116,3.5311,0;0,2.5981,0;-.384,5.2631,0;
DuplicatesChEBI190215_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190215_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190215_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190215_s0.sdf