CompChem-Database: details for selected entry

ChEBI184189_s0 (98916)

FormulaC39H79N2O6P
MW703.04
InChIKeyVJLGWXPICWQEGB-JGQOHXQGNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms128
Number_Heavy_Atoms48
Number_Rings0
Number_Bonds127
Rotat_Bonds39
Unbranched_Chain16
Chiral_Centers2
ONatoms8
HB_Donor3
HB_Acceptor4
OpenEye_HB_Donors2
OpenEye_HB_Acceptors4
Lipinski_HB_Donors2
Lipinski_HB_Acceptors8
Lipinski_Violations2
XLogP30
XLogP11.16
logP10.8014
PSA114.9
MR207.646
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-427.76566
PM7_Total_Energy_ev-8181.40092
PM7_Electronic_Energy_ev-94697.09455
PM7_Dipole_Debye12.32017
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-7.998
PM7_LUMO_Energy_ev-0.464
PM7_COSMO_Area_square_ang801.26
PM7_COSMO_Volue_cubic_ang997.42
PM7_Electron_Affinity_ev0.464
PM7_Ionization_Energy_ev7.998
PM7_Energy_Gap_ev7.534
PM7_Global_Hardness_ev3.767
PM7_Global_Softness_ev0.2654632333421821
PM7_Chemical_Potential_ev-4.231
PM7_Electronigativity_ev4.231
PM7_Back_Donation_Energy_ev-0.94175
PM7_Electrophilicity_ev2.376076586142819
OPENEYE_Name[(~{E},2~{S},3~{S})-2-(heptadecanoylamino)-3-hydroxy-heptadec-4-enyl] 2-(trimethylammonio)ethyl phosphate
SMILESC(=CC(C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCC)O)CCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCC(=O)N[C@H]([C@H](/C=C/CCCCCCCCCCCC)O)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI1/C39H79N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-39(43)40-37(36-47-48(44,45)46-35-34-41(3,4)5)38(42)32-30-28-26-24-22-19-17-15-13-11-9-7-2/h30,32,37-38,42H,6-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/f/h40H
InChI_3D1S/C39H79N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-39(43)40-37(36-47-48(44,45)46-35-34-41(3,4)5)38(42)32-30-28-26-24-22-19-17-15-13-11-9-7-2/h30,32,37-38,42H,6-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/p+1/b32-30+/t37-,38-/m0/s1
AuxInfo1/2/N:5,4,6,7,8,12,11,16,15,20,19,24,23,28,27,31,29,33,25,34,32,21,30,17,26,13,22,9,18,1,14,2,10,35,36,37,39,38,3,40,41,45,43,42,44,46,47,48/E:(3,4,5)(44,45)/F:m/E:m/CRV:41+1,44-1/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;;s1;s3;s4;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s27;s26;s28;s30;s31;s32s33;;s35;;s2;s37s38;s3s39;s6s7s8s35;;d3;;s38;s36;s37;s42d44s46s47;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;s39;s40;s45;/rC:;-.5,-.866,0;-.366,-4.0981,0;-6,10.3923,0;-14.2224,-12.0981,0;4.5,-9.5263,0;4.866,-8.1603,0;3.134,-9.1603,0;-.5,.866,0;-1.2321,-4.5981,0;-5.5,9.5263,0;-13.3564,-11.5981,0;-1,1.7321,0;-2.0981,-5.0981,0;-5,8.6603,0;-12.4904,-11.0981,0;-1.5,2.5981,0;-2.9641,-5.5981,0;-4.5,7.7942,0;-11.6244,-10.5981,0;-2,3.4641,0;-3.8301,-6.0981,0;-4,6.9282,0;-10.7583,-10.0981,0;-2.5,4.3301,0;-4.6962,-6.5981,0;-3.5,6.0622,0;-9.8923,-9.5981,0;-3,5.1962,0;-5.5622,-7.0981,0;-9.0263,-9.0981,0;-6.4282,-7.5981,0;-8.1603,-8.5981,0;-7.2942,-8.0981,0;3.5,-7.7942,0;3,-6.9282,0;1,-3.4641,0;0,-1.7321,0;.5,-2.5981,0;-.366,-3.0981,0;4,-8.6603,0;2.866,-4.6962,0;.5,-4.5981,0;1.134,-5.6962,0;.866,-1.2321,0;2.5,-6.0622,0;1.5,-4.3301,0;2,-5.1962,0;.5,0,0;-1,-.866,0;-6.433,10.1423,0;-5.567,10.6423,0;-6.25,10.8253,0;-13.9724,-12.5311,0;-14.4724,-11.6651,0;-14.6554,-12.3481,0;4.067,-9.7763,0;4.933,-9.2763,0;4.75,-9.9593,0;5.116,-8.5933,0;4.616,-7.7272,0;5.299,-7.9103,0;2.884,-8.7272,0;3.384,-9.5933,0;2.701,-9.4103,0;-.933,.616,0;-.067,1.116,0;-.9821,-5.0311,0;-1.4821,-4.1651,0;-5.067,9.7763,0;-5.933,9.2763,0;-13.6064,-11.1651,0;-13.1064,-12.0311,0;-1.433,1.4821,0;-.567,1.9821,0;-1.8481,-5.5311,0;-2.3481,-4.6651,0;-4.567,8.9103,0;-5.433,8.4103,0;-12.7404,-10.6651,0;-12.2404,-11.5311,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.7141,-6.0311,0;-3.2141,-5.1651,0;-4.067,8.0442,0;-4.933,7.5442,0;-11.8744,-10.1651,0;-11.3744,-11.0311,0;-2.433,3.2141,0;-1.567,3.7141,0;-3.5801,-6.5311,0;-4.0801,-5.6651,0;-3.567,7.1782,0;-4.433,6.6782,0;-11.0083,-9.6651,0;-10.5083,-10.5311,0;-2.933,4.0801,0;-2.067,4.5801,0;-4.4462,-7.0311,0;-4.9462,-6.1651,0;-3.067,6.3122,0;-3.933,5.8122,0;-10.1423,-9.1651,0;-9.6423,-10.0311,0;-3.433,4.9462,0;-2.567,5.4462,0;-5.3122,-7.5311,0;-5.8122,-6.6651,0;-9.2763,-8.6651,0;-8.7763,-9.5311,0;-6.1782,-8.0311,0;-6.6782,-7.1651,0;-8.4103,-8.1651,0;-7.9103,-9.0311,0;-7.0442,-8.5311,0;-7.5442,-7.6651,0;3.933,-7.5442,0;3.067,-8.0442,0;2.567,-7.1782,0;3.433,-6.6782,0;1.433,-3.2141,0;.567,-3.7141,0;-.433,-1.9821,0;.933,-2.3481,0;-.799,-2.8481,0;1.299,-1.4821,0;
DuplicatesChEBI184189_s0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184189_s0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184189_s0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184189_s0.sdf