CompChem-Database: details for selected entry

ChEBI179504_s0_p7 (95482)

FormulaC36H73N2O6P
MW660.96
InChIKeyGDQHRVHWCRZKOF-PHLAQJRANA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms119
Number_Heavy_Atoms45
Number_Rings0
Number_Bonds118
Rotat_Bonds38
Unbranched_Chain17
Chiral_Centers2
ONatoms8
HB_Donor4
HB_Acceptor4
OpenEye_HB_Donors5
OpenEye_HB_Acceptors4
Lipinski_HB_Donors3
Lipinski_HB_Acceptors8
Lipinski_Violations2
XLogP30
XLogP10.13
logP9.3371
PSA142.54
MR194.816
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-432.55729
PM7_Total_Energy_ev-7732.14357
PM7_Electronic_Energy_ev-86883.96904
PM7_Dipole_Debye7.08562
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.934
PM7_LUMO_Energy_ev0.43
PM7_COSMO_Area_square_ang725.98
PM7_COSMO_Volue_cubic_ang909.37
PM7_Electron_Affinity_ev-0.43
PM7_Ionization_Energy_ev8.934
PM7_Energy_Gap_ev9.364
PM7_Global_Hardness_ev4.682
PM7_Global_Softness_ev0.21358393848782573
PM7_Chemical_Potential_ev-4.252
PM7_Electronigativity_ev4.252
PM7_Back_Donation_Energy_ev-1.1705
PM7_Electrophilicity_ev1.9307458351131994
OPENEYE_Name2-azaniumylethyl [(~{E},2~{S},3~{S})-3-hydroxy-2-(octadecanoylamino)hexadec-4-enyl] phosphate
SMILESC(=CC(C(COP(=O)([O-])OCC[NH3+])NC(=O)CCCCCCCCCCCCCCCCC)O)CCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCC(=O)N[C@H]([C@H](/C=C/CCCCCCCCCCC)O)CO[P@](=O)(OCC[NH3+])O
InChI1/C36H73N2O6P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-36(40)38-34(33-44-45(41,42)43-32-31-37)35(39)29-27-25-23-21-19-14-12-10-8-6-4-2/h27,29,34-35,39H,3-26,28,30-33,37H2,1-2H3,(H,38,40)(H,41,42)/f/h37-38H
InChI_3D1S/C36H73N2O6P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-36(40)38-34(33-44-45(41,42)43-32-31-37)35(39)29-27-25-23-21-19-14-12-10-8-6-4-2/h27,29,34-35,39H,3-26,28,30-33,37H2,1-2H3,(H,38,40)(H,41,42)/p+1/b29-27+/t34-,35-/m0/s1
AuxInfo1/1/N:5,4,9,8,13,12,17,16,21,20,25,24,27,22,29,31,30,28,18,26,14,23,10,19,6,15,1,11,2,7,32,33,34,36,35,3,37,38,41,39,40,42,43,44,45/E:(41,42)/F:m/E:m/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOO-OOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s22;s21;s23;s25;s26;s27;s28;s29s30;;s32;;s2;s34s35;s32;s3s36;d3;;s35;;s33;s34;d40s42s43s44;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;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;s36;s37;s37;s38;s41;s37;/rC:;-.5,-.866,0;2.2321,-2.5981,0;-5.5,9.5263,0;11.4641,-14.5885,0;-.5,.866,0;3.0981,-2.0981,0;-5,8.6603,0;10.9641,-13.7224,0;-1,1.7321,0;3.9641,-1.5981,0;-4.5,7.7942,0;10.4641,-12.8564,0;-1.5,2.5981,0;4.4641,-2.4641,0;-4,6.9282,0;9.9641,-11.9904,0;-2,3.4641,0;4.9641,-3.3301,0;-3.5,6.0622,0;9.4641,-11.1244,0;-2.5,4.3301,0;5.4641,-4.1962,0;-3,5.1962,0;8.9641,-10.2583,0;5.9641,-5.0622,0;8.4641,-9.3923,0;6.4641,-5.9282,0;7.9641,-8.5263,0;6.9641,-6.7942,0;7.4641,-7.6603,0;3.5,-7.7942,0;3,-6.9282,0;1,-3.4641,0;0,-1.7321,0;.5,-2.5981,0;4,-8.6603,0;1.366,-2.0981,0;2.2321,-3.5981,0;1.134,-5.6962,0;-.866,-2.2321,0;2.866,-4.6962,0;2.5,-6.0622,0;1.5,-4.3301,0;2,-5.1962,0;.5,0,0;-1,-.866,0;-5.933,9.2763,0;-5.067,9.7763,0;-5.75,9.9593,0;11.0311,-14.8385,0;11.8971,-14.3385,0;11.7141,-15.0215,0;-.933,.616,0;-.067,1.116,0;3.3481,-2.5311,0;2.8481,-1.6651,0;-4.567,8.9103,0;-5.433,8.4103,0;11.3971,-13.4724,0;10.5311,-13.9724,0;-1.433,1.4821,0;-.567,1.9821,0;4.3971,-1.3481,0;3.7141,-1.1651,0;-4.067,8.0442,0;-4.933,7.5442,0;10.8971,-12.6064,0;10.0311,-13.1064,0;-1.933,2.3481,0;-1.067,2.8481,0;4.0311,-2.7141,0;4.8971,-2.2141,0;-3.567,7.1782,0;-4.433,6.6782,0;10.3971,-11.7404,0;9.5311,-12.2404,0;-2.433,3.2141,0;-1.567,3.7141,0;4.5311,-3.5801,0;5.3971,-3.0801,0;-3.067,6.3122,0;-3.933,5.8122,0;9.8971,-10.8744,0;9.0311,-11.3744,0;-2.933,4.0801,0;-2.067,4.5801,0;5.0311,-4.4462,0;5.8971,-3.9462,0;-2.567,5.4462,0;-3.433,4.9462,0;9.3971,-10.0083,0;8.5311,-10.5083,0;5.5311,-5.3122,0;6.3971,-4.8122,0;8.8971,-9.1423,0;8.0311,-9.6423,0;6.0311,-6.1782,0;6.8971,-5.6782,0;8.3971,-8.2763,0;7.5311,-8.7763,0;6.5311,-7.0442,0;7.3971,-6.5442,0;7.8971,-7.4103,0;7.0311,-7.9103,0;3.067,-8.0442,0;3.933,-7.5442,0;3.433,-6.6782,0;2.567,-7.1782,0;.567,-3.7141,0;1.433,-3.2141,0;.433,-1.4821,0;.067,-2.8481,0;3.567,-8.9103,0;4.433,-8.4103,0;1.366,-1.5981,0;-1.299,-1.9821,0;4.25,-9.0933,0;
DuplicatesChEBI179504_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179504_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179504_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179504_s0_p7.sdf