CompChem-Database: details for selected entry

ChEBI189565_s0_p0 (103764)

FormulaC36H72NO9P
MW693.94
InChIKeyDLCOCSWFUKNXGG-BASFAYMINA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms119
Number_Heavy_Atoms47
Number_Rings0
Number_Bonds118
Rotat_Bonds40
Unbranched_Chain20
Chiral_Centers2
ONatoms10
HB_Donor3
HB_Acceptor5
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors10
Lipinski_Violations2
XLogP30
XLogP8.51
logP10.343
PSA164.42
MR194.011
ABS0.17
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-592.17835
PM7_Total_Energy_ev-8419.82217
PM7_Electronic_Energy_ev-93255.82828
PM7_Dipole_Debye2.92472
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.017
PM7_LUMO_Energy_ev-0.531
PM7_COSMO_Area_square_ang751.33
PM7_COSMO_Volue_cubic_ang955.49
PM7_Electron_Affinity_ev0.531
PM7_Ionization_Energy_ev10.017
PM7_Energy_Gap_ev9.486
PM7_Global_Hardness_ev4.743
PM7_Global_Softness_ev0.2108370229812355
PM7_Chemical_Potential_ev-5.274
PM7_Electronigativity_ev5.274
PM7_Back_Donation_Energy_ev-1.18575
PM7_Electrophilicity_ev2.932223908918406
OPENEYE_Name(2~{S})-2-amino-3-[[(2~{R})-2-dodecanoyloxy-3-octadecoxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid
SMILESC(=O)(CCCCCCCCCCC)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(C(=O)O)N
Canonical_SMILESCCCCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCCCCCCCCC)CO[P@](=O)(OC[C@@H](C(=O)O)N)O
InChI1/C36H72NO9P/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/h33-34H,3-32,37H2,1-2H3,(H,39,40)(H,41,42)/f/h39,41H
InChI_3D1S/C36H72NO9P/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/h33-34H,3-32,37H2,1-2H3,(H,39,40)(H,41,42)/t33-,34+/m1/s1
AuxInfo1/1/N:4,3,7,6,10,9,13,12,16,15,19,18,20,21,22,23,24,25,26,17,27,14,28,11,29,8,30,5,31,33,34,32,36,35,1,2,37,38,39,41,40,42,44,46,45,43,47/E:(39,40)(41,42)/F:4,3,7,6,10,9,13,12,16,15,19,18,20,21,22,23,24,25,26,17,27,14,28,11,29,8,30,5,31,33,34,32,36,35,1,2,37,38,41,39,42,40,44,46,45,43,47/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15s17;s16;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;;;;s2s32;s33s34;s35;d1;d2;;s2;;s1s36;s31s33;s32;s34;d40s42s45s46;s3;s3;s3;s4;s4;s4;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;s41;s42;/rC:;-3.2321,.134,0;-5.5,-9.5263,0;17.3205,-8.2679,0;-.5,-.866,0;-5,-8.6603,0;16.4545,-7.7679,0;-1,-1.7321,0;-4.5,-7.7942,0;15.5885,-7.2679,0;-1.5,-2.5981,0;-4,-6.9282,0;14.7224,-6.7679,0;-2,-3.4641,0;-3.5,-6.0622,0;13.8564,-6.2679,0;-2.5,-4.3301,0;-3,-5.1962,0;12.9904,-5.7679,0;12.1244,-5.2679,0;11.2583,-4.7679,0;10.3923,-4.2679,0;9.5263,-3.7679,0;8.6603,-3.2679,0;7.7942,-2.7679,0;6.9282,-2.2679,0;6.0622,-1.7679,0;5.1962,-1.2679,0;4.3301,-.7679,0;3.4641,-.2679,0;2.5981,.2321,0;-3.5981,1.5,0;.866,1.2321,0;-.866,2.2321,0;-4.0981,.634,0;0,1.7321,0;-4.5981,-.232,0;1,0,0;-3.2321,-.866,0;-3.4641,3.7321,0;-2.366,.634,0;-2.0981,4.0981,0;-.5,.866,0;1.7321,.7321,0;-3.0981,2.366,0;-1.7321,2.7321,0;-2.5981,3.2321,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.75,-9.9593,0;17.0705,-8.701,0;17.5705,-7.8349,0;17.7535,-8.5179,0;-.067,-1.116,0;-.933,-.616,0;-4.567,-8.9103,0;-5.433,-8.4103,0;16.7045,-7.3349,0;16.2045,-8.201,0;-.567,-1.9821,0;-1.433,-1.4821,0;-4.067,-8.0442,0;-4.933,-7.5442,0;15.8385,-6.8349,0;15.3385,-7.701,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-3.567,-7.1782,0;-4.433,-6.6782,0;14.9724,-6.3349,0;14.4724,-7.201,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.067,-6.3122,0;-3.933,-5.8122,0;13.6064,-6.701,0;14.1064,-5.8349,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.567,-5.4462,0;-3.433,-4.9462,0;12.7404,-6.201,0;13.2404,-5.3349,0;11.8744,-5.701,0;12.3744,-4.8349,0;11.0083,-5.201,0;11.5083,-4.3349,0;10.1423,-4.701,0;10.6423,-3.8349,0;9.2763,-4.201,0;9.7763,-3.3349,0;8.4103,-3.701,0;8.9103,-2.8349,0;7.5442,-3.201,0;8.0442,-2.3349,0;6.6782,-2.701,0;7.1782,-1.8349,0;5.8122,-2.201,0;6.3122,-1.3349,0;4.9462,-1.701,0;5.4462,-.8349,0;4.0801,-1.201,0;4.5801,-.3349,0;3.2141,-.701,0;3.7141,.1651,0;2.3481,-.201,0;2.8481,.6651,0;-4.0311,1.75,0;-3.1651,1.25,0;1.116,1.6651,0;.616,.799,0;-1.116,1.799,0;-.616,2.6651,0;-4.5311,.884,0;.25,2.1651,0;-4.3481,-.6651,0;-5.0981,-.232,0;-1.933,.384,0;-2.3481,4.5311,0;
DuplicatesChEBI189565_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189565_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189565_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189565_s0_p0.sdf