CompChem-Database: details for selected entry

ChEBI190219_s0 (104318)

FormulaC38H77N2O6P
MW689.01
InChIKeyTUEIWJROZONCIA-TVVGNCBLNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms125
Number_Heavy_Atoms47
Number_Rings0
Number_Bonds124
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
XLogP10.26
logP10.4113
PSA114.9
MR202.839
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-428.39861
PM7_Total_Energy_ev-8031.23553
PM7_Electronic_Energy_ev-105299.56306
PM7_Dipole_Debye17.28533
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.397
PM7_LUMO_Energy_ev-0.821
PM7_COSMO_Area_square_ang685.2
PM7_COSMO_Volue_cubic_ang983.49
PM7_Electron_Affinity_ev0.821
PM7_Ionization_Energy_ev8.397
PM7_Energy_Gap_ev7.576
PM7_Global_Hardness_ev3.788
PM7_Global_Softness_ev0.26399155227032733
PM7_Chemical_Potential_ev-4.609
PM7_Electronigativity_ev4.609
PM7_Back_Donation_Energy_ev-0.947
PM7_Electrophilicity_ev2.8039705649419218
OPENEYE_Name[(~{E},2~{S},3~{S})-3-hydroxy-2-(pentadecanoylamino)octadec-5-enyl] 2-(trimethylammonio)ethyl phosphate
SMILESC(=CCC(C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCC)O)CCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCC(=O)N[C@H]([C@H](C/C=C/CCCCCCCCCCCC)O)CO[P@](=O)(OCC[N+](C)(C)C)O
InChI1/C38H77N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-37(41)36(35-46-47(43,44)45-34-33-40(3,4)5)39-38(42)32-30-28-26-24-22-19-17-15-13-11-9-7-2/h27,29,36-37,41H,6-26,28,30-35H2,1-5H3,(H-,39,42,43,44)/f/h39H
InChI_3D1S/C38H77N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-37(41)36(35-46-47(43,44)45-34-33-40(3,4)5)39-38(42)32-30-28-26-24-22-19-17-15-13-11-9-7-2/h27,29,36-37,41H,6-26,28,30-35H2,1-5H3,(H-,39,42,43,44)/p+1/b29-27+/t36-,37-/m0/s1
AuxInfo1/2/N:4,5,6,7,8,12,13,16,17,20,21,24,25,28,29,30,32,26,33,22,18,31,14,27,9,23,1,19,2,15,10,11,34,35,36,37,38,3,39,40,44,42,41,43,45,46,47/E:(3,4,5)(43,44)/F:m/E:m/CRV:40+1,43-1/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;;s1;s2;s3;s4;s5;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26s28;s27;s29;s31s32;;s34;;s36;s10s37;s3s37;s6s7s8s34;;d3;;s38;s35;s36;s41d43s45s46;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;s38;s39;s44;/rC:;-.5,-.866,0;.134,-4.9641,0;-6,10.3923,0;-11.9904,-11.9641,0;5,-10.3923,0;3.634,-10.0263,0;5.366,-9.0263,0;-.5,.866,0;0,-1.7321,0;-.7321,-5.4641,0;-5.5,9.5263,0;-11.1244,-11.4641,0;-1,1.7321,0;-1.5981,-5.9641,0;-5,8.6603,0;-10.2583,-10.9641,0;-1.5,2.5981,0;-2.4641,-6.4641,0;-4.5,7.7942,0;-9.3923,-10.4641,0;-2,3.4641,0;-3.3301,-6.9641,0;-4,6.9282,0;-8.5263,-9.9641,0;-2.5,4.3301,0;-4.1962,-7.4641,0;-3.5,6.0622,0;-7.6603,-9.4641,0;-3,5.1962,0;-5.0622,-7.9641,0;-6.7942,-8.9641,0;-5.9282,-8.4641,0;4,-8.6603,0;3.5,-7.7942,0;1.5,-4.3301,0;1,-3.4641,0;.5,-2.5981,0;.134,-3.9641,0;4.5,-9.5263,0;3.366,-5.5622,0;1,-5.4641,0;1.634,-6.5622,0;1.366,-2.0981,0;3,-6.9282,0;2,-5.1962,0;2.5,-6.0622,0;.5,0,0;-1,-.866,0;-6.433,10.1423,0;-5.567,10.6423,0;-6.25,10.8253,0;-11.7404,-12.3971,0;-12.2404,-11.5311,0;-12.4234,-12.2141,0;5.433,-10.1423,0;4.567,-10.6423,0;5.25,-10.8253,0;3.884,-10.4593,0;3.384,-9.5933,0;3.201,-10.2763,0;5.116,-8.5933,0;5.616,-9.4593,0;5.799,-8.7763,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-.4821,-5.8971,0;-.9821,-5.0311,0;-5.067,9.7763,0;-5.933,9.2763,0;-11.3744,-11.0311,0;-10.8744,-11.8971,0;-1.433,1.4821,0;-.567,1.9821,0;-1.3481,-6.3971,0;-1.8481,-5.5311,0;-4.567,8.9103,0;-5.433,8.4103,0;-10.5083,-10.5311,0;-10.0083,-11.3971,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.2141,-6.8971,0;-2.7141,-6.0311,0;-4.067,8.0442,0;-4.933,7.5442,0;-9.6423,-10.0311,0;-9.1423,-10.8971,0;-2.433,3.2141,0;-1.567,3.7141,0;-3.0801,-7.3971,0;-3.5801,-6.5311,0;-3.567,7.1782,0;-4.433,6.6782,0;-8.7763,-9.5311,0;-8.2763,-10.3971,0;-2.933,4.0801,0;-2.067,4.5801,0;-3.9462,-7.8971,0;-4.4462,-7.0311,0;-3.067,6.3122,0;-3.933,5.8122,0;-7.9103,-9.0311,0;-7.4103,-9.8971,0;-3.433,4.9462,0;-2.567,5.4462,0;-4.8122,-8.3971,0;-5.3122,-7.5311,0;-7.0442,-8.5311,0;-6.5442,-9.3971,0;-5.6782,-8.8971,0;-6.1782,-8.0311,0;4.433,-8.4103,0;3.567,-8.9103,0;3.067,-8.0442,0;3.933,-7.5442,0;1.933,-4.0801,0;1.067,-4.5801,0;1.433,-3.2141,0;.067,-2.8481,0;-.299,-3.7141,0;1.366,-1.5981,0;
DuplicatesChEBI190219_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190219_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190219_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190219_s0.sdf