CompChem-Database: details for selected entry

ChEBI184207_s0_p7 (98935)

FormulaC39H79N2O6P
MW703.04
InChIKeyPUNOWDWXDFVUSY-IHBONYPBNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms128
Number_Heavy_Atoms48
Number_Rings0
Number_Bonds127
Rotat_Bonds41
Unbranched_Chain21
Chiral_Centers2
ONatoms8
HB_Donor4
HB_Acceptor4
OpenEye_HB_Donors5
OpenEye_HB_Acceptors4
Lipinski_HB_Donors3
Lipinski_HB_Acceptors8
Lipinski_Violations2
XLogP30
XLogP11.61
logP10.5074
PSA142.54
MR209.237
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-467.80016
PM7_Total_Energy_ev-8182.82157
PM7_Electronic_Energy_ev-94048.43966
PM7_Dipole_Debye9.96704
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.673
PM7_LUMO_Energy_ev0.583
PM7_COSMO_Area_square_ang780.31
PM7_COSMO_Volue_cubic_ang998.85
PM7_Electron_Affinity_ev-0.583
PM7_Ionization_Energy_ev8.673
PM7_Energy_Gap_ev9.256
PM7_Global_Hardness_ev4.628
PM7_Global_Softness_ev0.21607605877268798
PM7_Chemical_Potential_ev-4.045
PM7_Electronigativity_ev4.045
PM7_Back_Donation_Energy_ev-1.157
PM7_Electrophilicity_ev1.767720937770095
OPENEYE_Name2-azaniumylethyl [(~{E},2~{S},3~{S})-2-(docosanoylamino)-3-hydroxy-pentadec-4-enyl] phosphate
SMILESC(=CC(C(COP(=O)([O-])OCC[NH3+])NC(=O)CCCCCCCCCCCCCCCCCCCCC)O)CCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H]([C@H](/C=C/CCCCCCCCCC)O)CO[P@](=O)(OCC[NH3+])O
InChI1/C39H79N2O6P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-39(43)41-37(36-47-48(44,45)46-35-34-40)38(42)32-30-28-26-24-14-12-10-8-6-4-2/h30,32,37-38,42H,3-29,31,33-36,40H2,1-2H3,(H,41,43)(H,44,45)/f/h40-41H
InChI_3D1S/C39H79N2O6P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-39(43)41-37(36-47-48(44,45)46-35-34-40)38(42)32-30-28-26-24-14-12-10-8-6-4-2/h30,32,37-38,42H,3-29,31,33-36,40H2,1-2H3,(H,41,43)(H,44,45)/p+1/b32-30+/t37-,38-/m0/s1
AuxInfo1/1/N:5,4,9,8,13,12,17,16,21,20,24,22,26,18,28,30,32,34,33,31,29,27,25,14,23,10,19,6,15,1,11,2,7,35,36,37,39,38,3,40,41,44,42,43,45,46,47,48/E:(44,45)/F:m/E:m/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOO-OOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18s20;s19;s21;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32s33;;s35;;s2;s37s38;s35;s3s39;d3;;s38;;s36;s37;d43s45s46s47;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;s35;s36;s36;s37;s37;s38;s39;s40;s40;s41;s44;s40;/rC:;-.5,-.866,0;2.2321,-2.5981,0;-5,8.6603,0;-5.5359,14.8564,0;-.5,.866,0;3.0981,-2.0981,0;-4.5,7.7942,0;-5.0359,13.9904,0;-1,1.7321,0;3.9641,-1.5981,0;-4,6.9282,0;-4.5359,13.1244,0;-1.5,2.5981,0;3.4641,-.7321,0;-3.5,6.0622,0;-4.0359,12.2583,0;-2,3.4641,0;2.9641,.134,0;-3,5.1962,0;-3.5359,11.3923,0;-2.5,4.3301,0;2.4641,1,0;-3.0359,10.5263,0;1.9641,1.866,0;-2.5359,9.6603,0;1.4641,2.732,0;-2.0359,8.7942,0;.9641,3.5981,0;-1.5359,7.9282,0;.4641,4.4641,0;-1.0359,7.0622,0;-.0359,5.3301,0;-.5359,6.1962,0;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;-5.433,8.4103,0;-4.567,8.9103,0;-5.25,9.0933,0;-5.1029,15.1064,0;-5.9689,14.6064,0;-5.7859,15.2894,0;-.933,.616,0;-.067,1.116,0;3.3481,-2.5311,0;2.8481,-1.6651,0;-4.067,8.0442,0;-4.933,7.5442,0;-5.4689,13.7404,0;-4.6029,14.2404,0;-1.433,1.4821,0;-.567,1.9821,0;4.3971,-1.3481,0;4.2141,-2.0311,0;-3.567,7.1782,0;-4.433,6.6782,0;-4.9689,12.8744,0;-4.1029,13.3744,0;-1.933,2.3481,0;-1.067,2.8481,0;3.8971,-.4821,0;3.0311,-.9821,0;-3.067,6.3122,0;-3.933,5.8122,0;-4.4689,12.0083,0;-3.6029,12.5083,0;-2.433,3.2141,0;-1.567,3.7141,0;3.3971,.384,0;2.5311,-.116,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.9689,11.1423,0;-3.1029,11.6423,0;-2.933,4.0801,0;-2.067,4.5801,0;2.8971,1.25,0;2.0311,.75,0;-3.4689,10.2763,0;-2.6029,10.7763,0;2.3971,2.116,0;1.5311,1.616,0;-2.9689,9.4103,0;-2.1029,9.9103,0;1.8971,2.982,0;1.0311,2.482,0;-2.4689,8.5442,0;-1.6029,9.0442,0;1.3971,3.8481,0;.5311,3.3481,0;-1.9689,7.6782,0;-1.1029,8.1782,0;.8971,4.7141,0;.0311,4.2141,0;-1.4689,6.8122,0;-.6029,7.3122,0;.3971,5.5801,0;-.4689,5.0801,0;-.9689,5.9462,0;-.1029,6.4462,0;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;
DuplicatesChEBI184207_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184207_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184207_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184207_s0_p7.sdf