CompChem-Database: details for selected entry

ChEBI189564_s0_p0 (103762)

FormulaC36H70NO9P
MW691.92
InChIKeyYHFQOJAJZJQFEQ-BASFAYMINA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms117
Number_Heavy_Atoms47
Number_Rings0
Number_Bonds116
Rotat_Bonds39
Unbranched_Chain20
Chiral_Centers2
ONatoms10
HB_Donor3
HB_Acceptor5
OpenEye_HB_Donors4
OpenEye_HB_Acceptors4
Lipinski_HB_Donors3
Lipinski_HB_Acceptors10
Lipinski_Violations2
XLogP30
XLogP7.93
logP10.4666
PSA164.42
MR193.537
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-568.71077
PM7_Total_Energy_ev-8391.98392
PM7_Electronic_Energy_ev-100665.93316
PM7_Dipole_Debye1.72293
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.153
PM7_LUMO_Energy_ev-0.609
PM7_COSMO_Area_square_ang691.35
PM7_COSMO_Volue_cubic_ang957.49
PM7_Electron_Affinity_ev0.609
PM7_Ionization_Energy_ev9.153
PM7_Energy_Gap_ev8.544
PM7_Global_Hardness_ev4.272
PM7_Global_Softness_ev0.2340823970037453
PM7_Chemical_Potential_ev-4.881
PM7_Electronigativity_ev4.881
PM7_Back_Donation_Energy_ev-1.068
PM7_Electrophilicity_ev2.788408356741573
OPENEYE_Name(2~{S})-2-amino-3-[[(2~{R})-2-dodecanoyloxy-3-[(~{Z})-octadec-1-enoxy]propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILESC(=COCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCCCCC)CCCCCCCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCCCCCC/C=COC[C@@H](OC(=O)CCCCCCCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)N)O
InChI1/C36H70NO9P/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-29-43-30-33(31-44-47(41,42)45-32-34(37)36(39)40)46-35(38)28-26-24-22-20-12-10-8-6-4-2/h27,29,33-34H,3-26,28,30-32,37H2,1-2H3,(H,39,40)(H,41,42)/f/h39,41H
InChI_3D1S/C36H70NO9P/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-29-43-30-33(31-44-47(41,42)45-32-34(37)36(39)40)46-35(38)28-26-24-22-20-12-10-8-6-4-2/h27,29,33-34H,3-26,28,30-32,37H2,1-2H3,(H,39,40)(H,41,42)/b29-27-/t33-,34+/m1/s1
AuxInfo1/1/N:6,5,10,9,14,13,18,17,22,21,26,25,28,30,31,29,27,23,19,24,15,20,11,16,7,12,1,8,2,33,34,32,36,35,3,4,37,38,39,41,40,42,43,46,45,44,47/E:(39,40)(41,42)/F:6,5,10,9,14,13,18,17,22,21,26,25,28,30,31,29,27,23,19,24,15,20,11,16,7,12,1,8,2,33,34,32,36,35,3,4,37,38,41,39,42,40,43,46,45,44,47/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s1;s3;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21s24;s22;s23;s26;s27;s28;s29s30;;;;s4s32;s33s34;s35;d3;d4;;s4;;s2s33;s3s36;s32;s34;d40s42s45s46;s1;s2;s5;s5;s5;s6;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;s41;s42;/rC:;-.5,-.866,0;.7321,-3.4641,0;.5981,-6.6962,0;10.2583,-8.9641,0;-8,13.8564,0;-.5,.866,0;1.5981,-3.9641,0;9.3923,-8.4641,0;-7.5,12.9904,0;-1,1.7321,0;2.4641,-4.4641,0;8.5263,-7.9641,0;-7,12.1244,0;-1.5,2.5981,0;3.3301,-4.9641,0;7.6603,-7.4641,0;-6.5,11.2583,0;-2,3.4641,0;4.1962,-5.4641,0;6.7942,-6.9641,0;-6,10.3923,0;-2.5,4.3301,0;5.0622,-5.9641,0;5.9282,-6.4641,0;-5.5,9.5263,0;-3,5.1962,0;-5,8.6603,0;-3.5,6.0622,0;-4.5,7.7942,0;-4,6.9282,0;-.768,-7.0622,0;-.5,-2.5981,0;-1.5,-4.3301,0;.0981,-7.5622,0;-1,-3.4641,0;.9641,-8.0622,0;.7321,-2.4641,0;1.5981,-6.6962,0;-3,-6.9282,0;.0981,-5.8301,0;-3.366,-5.5622,0;0,-1.7321,0;-.134,-3.9641,0;-1.634,-6.5622,0;-2,-5.1962,0;-2.5,-6.0622,0;.5,0,0;-1,-.866,0;10.5083,-8.5311,0;10.0083,-9.3971,0;10.6913,-9.2141,0;-7.567,14.1064,0;-8.433,13.6064,0;-8.25,14.2894,0;-.933,.616,0;-.067,1.116,0;1.8481,-3.5311,0;1.3481,-4.3971,0;9.1423,-8.8971,0;9.6423,-8.0311,0;-7.933,12.7404,0;-7.067,13.2404,0;-.567,1.9821,0;-1.433,1.4821,0;2.7141,-4.0311,0;2.2141,-4.8971,0;8.2763,-8.3971,0;8.7763,-7.5311,0;-7.433,11.8744,0;-6.567,12.3744,0;-1.067,2.8481,0;-1.933,2.3481,0;3.5801,-4.5311,0;3.0801,-5.3971,0;7.4103,-7.8971,0;7.9103,-7.0311,0;-6.933,11.0083,0;-6.067,11.5083,0;-1.567,3.7141,0;-2.433,3.2141,0;4.4462,-5.0311,0;3.9462,-5.8971,0;6.5442,-7.3971,0;7.0442,-6.5311,0;-6.433,10.1423,0;-5.567,10.6423,0;-2.067,4.5801,0;-2.933,4.0801,0;5.3122,-5.5311,0;4.8122,-6.3971,0;5.6782,-6.8971,0;6.1782,-6.0311,0;-5.933,9.2763,0;-5.067,9.7763,0;-2.567,5.4462,0;-3.433,4.9462,0;-5.433,8.4103,0;-4.567,8.9103,0;-3.067,6.3122,0;-3.933,5.8122,0;-4.933,7.5442,0;-4.067,8.0442,0;-3.567,7.1782,0;-4.433,6.6782,0;-1.018,-7.4952,0;-.518,-6.6292,0;-.933,-2.3481,0;-.067,-2.8481,0;-1.067,-4.5801,0;-1.933,-4.0801,0;-.1519,-7.9952,0;-1.433,-3.2141,0;1.3971,-7.8122,0;.9641,-8.5622,0;.3481,-5.3971,0;-3.799,-5.8122,0;
DuplicatesChEBI189564_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189564_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189564_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189564_s0_p0.sdf