CompChem-Database: details for selected entry

CHEMBL111604_s0_t0 (12653)

FormulaC40H70N5O11P
MW827.99
InChIKeyJONQPOAHAHZAMF-KTSXDLBNNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms129
Number_Heavy_Atoms57
Number_Rings2
Number_Bonds130
Rotat_Bonds38
Unbranched_Chain13
Chiral_Centers1
ONatoms16
HB_Donor2
HB_Acceptor8
OpenEye_HB_Donors1
OpenEye_HB_Acceptors8
Lipinski_HB_Donors1
Lipinski_HB_Acceptors16
Lipinski_Violations3
XLogP30
XLogP8.57
logP9.9274
PSA218.78
MR223.922
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-420.29999
PM7_Total_Energy_ev-10210.99789
PM7_Electronic_Energy_ev-127075.04152
PM7_Dipole_Debye11.74047
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.156
PM7_LUMO_Energy_ev-2.24
PM7_COSMO_Area_square_ang751.5
PM7_COSMO_Volue_cubic_ang1043.94
PM7_Electron_Affinity_ev2.24
PM7_Ionization_Energy_ev8.156
PM7_Energy_Gap_ev5.916
PM7_Global_Hardness_ev2.958
PM7_Global_Softness_ev0.3380662609871535
PM7_Chemical_Potential_ev-5.198
PM7_Electronigativity_ev5.198
PM7_Back_Donation_Energy_ev-0.7395
PM7_Electrophilicity_ev4.567140635564571
OPENEYE_Name[(2~{R})-2-[12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanoyloxy]-3-tetradecanoyloxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILESc1cc(c2c(c1NCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)non2)[N+](=O)[O-]
Canonical_SMILESCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCNc1ccc(c2c1non2)[N](=O)O)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI1/C40H70N5O11P/c1-5-6-7-8-9-10-11-13-16-19-22-25-37(46)52-32-34(33-54-57(50,51)53-31-30-45(2,3)4)55-38(47)26-23-20-17-14-12-15-18-21-24-29-41-35-27-28-36(44(48)49)40-39(35)42-56-43-40/h27-28,34H,5-26,29-33H2,1-4H3,(H-,41,43,50,51)/f/h41H
InChI_3D1S/C40H71N5O11P/c1-5-6-7-8-9-10-11-13-16-19-22-25-37(46)52-32-34(33-54-57(50,51)53-31-30-45(2,3)4)55-38(47)26-23-20-17-14-12-15-18-21-24-29-41-35-27-28-36(44(48)49)40-39(35)42-56-43-40/h27-28,34H,5-26,29-33H2,1-4H3,(H2-,41,43,48,49,50,51)/p+1/t34-/m1/s1
AuxInfo1/2/N:9,10,11,12,15,18,21,24,27,30,28,29,25,26,31,22,23,32,19,20,33,16,17,34,13,14,1,2,35,36,37,38,39,40,5,6,7,8,3,4,43,41,42,44,45,48,49,46,50,47,51,53,55,56,54,52,57/E:(2,3,4)(48,49)(50,51)/F:m/E:m/CRV:44.5,45+1,50-1/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+O-O-OOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;d1s3;d2s4;;;;;;;s7;s8;s9;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27s28;s29;s31;s32;s33;s34;;s36;;;s38s39;d3;d4;s5s35;s6;s10s11s12s36;s44;;d7;d8;d44;;s41s42;s7s38;s8s40;s37;s39;s47d51s55s56;s1;s2;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;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;s38;s39;s39;s40;s43;/rC:;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;.868,.5079,0;.868,-1.5037,0;-3.5339,14.4002,0;-3.766,11.5342,0;7.7244,20.9002,0;-12.1942,8.4002,0;-10.8282,8.0342,0;-11.8282,9.7662,0;-2.6679,14.9002,0;-3.266,10.6682,0;6.8584,20.4002,0;-1.8019,15.4002,0;-2.766,9.8021,0;5.9924,19.9002,0;-.9358,15.9002,0;-2.266,8.9361,0;5.1263,19.4002,0;-.0698,16.4002,0;-1.766,8.0701,0;4.2603,18.9002,0;.7962,16.9002,0;-1.266,7.2041,0;3.3943,18.4002,0;1.6622,17.4002,0;-.766,6.338,0;2.5283,17.9002,0;-.266,5.472,0;.234,4.606,0;.734,3.74,0;1.234,2.8739,0;1.734,2.0079,0;-10.4621,9.4002,0;-9.5961,9.9002,0;-4.3999,12.9002,0;-6.132,11.9002,0;-5.266,12.4002,0;2.6938,.311,0;2.6938,-1.3184,0;.868,1.5079,0;.8674,-2.5037,0;-11.3282,8.9002,0;1.7332,-3.0042,0;-7.364,10.0342,0;-4.3999,14.9002,0;-3.266,12.4002,0;.0011,-3.0032,0;-8.364,11.7662,0;3.2858,-.5036,0;-3.5339,13.4002,0;-4.766,11.5342,0;-8.7301,10.4002,0;-6.998,11.4002,0;-7.864,10.9002,0;-.4337,.2487,0;-.4327,-1.2564,0;7.9744,20.4672,0;7.4744,21.3332,0;8.1574,21.1502,0;-12.4442,8.8332,0;-11.9442,7.9672,0;-12.6272,8.1502,0;-11.2612,7.7842,0;-10.3951,8.2842,0;-10.5782,7.6012,0;-11.3951,10.0162,0;-12.2612,9.5162,0;-12.0782,10.1992,0;-2.9179,15.3332,0;-2.4179,14.4672,0;-2.833,10.9182,0;-3.699,10.4182,0;6.6084,20.8332,0;7.1084,19.9672,0;-2.0519,15.8332,0;-1.5519,14.9672,0;-2.333,10.0521,0;-3.199,9.5521,0;5.7424,20.3332,0;6.2424,19.4672,0;-1.1858,16.3332,0;-.6858,15.4672,0;-1.833,9.1861,0;-2.699,8.6861,0;4.8763,19.8332,0;5.3763,18.9672,0;-.3198,16.8332,0;.1802,15.9672,0;-1.333,8.3201,0;-2.199,7.8201,0;4.0103,19.3332,0;4.5103,18.4672,0;1.0462,16.4672,0;.5462,17.3332,0;-.833,7.4541,0;-1.699,6.9541,0;3.1443,18.8332,0;3.6443,17.9672,0;1.9122,16.9672,0;1.4122,17.8332,0;-.333,6.588,0;-1.199,6.088,0;2.2783,18.3332,0;2.7783,17.4672,0;-.699,5.222,0;.167,5.722,0;-.199,4.356,0;.667,4.856,0;.301,3.49,0;1.167,3.99,0;.801,2.6239,0;1.667,3.1239,0;1.984,1.5749,0;2.167,2.2579,0;-10.2121,8.9672,0;-10.7121,9.8332,0;-9.8461,10.3332,0;-9.3461,9.4672,0;-4.6499,13.3332,0;-4.1499,12.4672,0;-5.882,11.4672,0;-6.382,12.3332,0;-5.516,12.8332,0;.435,1.7579,0;
DuplicatesCHEMBL111604_s0_t0;CHEMBL111604_s0_t1
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111604_s0_t0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111604_s0_t0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111604_s0_t0.sdf