CompChem-Database: details for selected entry

CHEMBL5199805 (2542801)

FormulaC23H27N5O6
MW469.5
InChIKeyQLOZYIPDIFIXEG-SDLMPETONA-N
Entry_Date2023-10-01
Net_Charge0
Number_Atoms61
Number_Heavy_Atoms34
Number_Rings3
Number_Bonds63
Rotat_Bonds14
Unbranched_Chain4
Chiral_Centers0
ONatoms11
HB_Donor6
HB_Acceptor6
OpenEye_HB_Donors6
OpenEye_HB_Acceptors5
Lipinski_HB_Donors6
Lipinski_HB_Acceptors11
Lipinski_Violations2
XLogP30
XLogP1.76
logP3.2304
PSA169.57
MR125.519
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-153.51782
PM7_Total_Energy_ev-5891.13948
PM7_Electronic_Energy_ev-50450.92897
PM7_Dipole_Debye4.91574
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.693
PM7_LUMO_Energy_ev-0.476
PM7_COSMO_Area_square_ang470.7
PM7_COSMO_Volue_cubic_ang548.91
PM7_Electron_Affinity_ev0.476
PM7_Ionization_Energy_ev8.693
PM7_Energy_Gap_ev8.217
PM7_Global_Hardness_ev4.1085
PM7_Global_Softness_ev0.24339783375927954
PM7_Chemical_Potential_ev-4.5845
PM7_Electronigativity_ev4.5845
PM7_Back_Donation_Energy_ev-1.027125
PM7_Electrophilicity_ev2.557824053790921
OPENEYE_Name~{N}-[4-[3-(2,4-dihydroxy-5-isopropyl-phenyl)-5-oxo-1~{H}-1,2,4-triazol-4-yl]phenyl]-6-(hydroxyamino)-6-oxo-hexanamide
SMILESc1cc(ccc1n2c(n[nH]c2=O)c3cc(c(cc3O)O)C(C)C)NC(=O)CCCCC(=O)NO
Canonical_SMILESONC(=O)CCCCC(=O)Nc1ccc(cc1)n1c(=O)[nH]nc1c1cc(C(C)C)c(cc1O)O
InChI1/C23H27N5O6/c1-13(2)16-11-17(19(30)12-18(16)29)22-25-26-23(33)28(22)15-9-7-14(8-10-15)24-20(31)5-3-4-6-21(32)27-34/h7-13,29-30,34H,3-6H2,1-2H3,(H,24,31)(H,26,33)(H,27,32)/f/h24,26-27H
InChI_3D1S/C23H27N5O6/c1-13(2)16-11-17(19(30)12-18(16)29)22-25-26-23(33)28(22)15-9-7-14(8-10-15)24-20(31)5-3-4-6-21(32)27-34/h7-13,29-30,34H,3-6H2,1-2H3,(H,24,31)(H,26,33)(H,27,32)
AuxInfo1/1/N:17,18,21,22,19,20,3,4,1,2,5,6,23,10,9,8,7,12,11,15,16,13,14,27,24,25,28,26,33,32,30,31,29,34/E:(1,2)(7,8)(9,10)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s5;s1d2;s3d4;d6s7;s6d8;s7;;;;;;s15;s16;s19;s20s21;s8s17s18;d13;s14s24;s9s13s14;s10s15;s16;d14;d15;d16;s11;s12;s28;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s27;s28;s32;s33;s34;/rC:-1.6238,-2.3274,0;-3.0261,-1.3057,0;-2.2157,-3.1398,0;-3.618,-2.1182,0;.1763,-1.7216,0;2.171,-1.5174,0;.5868,-.8097,0;.7662,-2.5356,0;-2.032,-1.4144,0;-3.2158,-3.0393,0;1.5812,-.7035,0;1.7665,-2.4376,0;;-1.308,.9518,0;-3.3991,-4.7616,0;-6.3433,-8.8029,0;1.2675,-3.8579,0;-.0549,-4.3593,0;-3.9879,-5.5699,0;-5.7545,-7.9946,0;-4.5768,-6.3781,0;-5.1656,-7.1864,0;.3556,-3.4474,0;.3118,.9518,0;-.5007,1.5426,0;-1.0015,0,0;-3.8046,-3.8476,0;-5.9378,-9.717,0;-2.2592,1.2604,0;-2.4047,-4.8675,0;-7.3377,-8.697,0;1.9877,.2101,0;2.7934,-3.8546,0;-6.5266,-10.5252,0;-1.1265,-2.3796,0;-3.2282,-.8484,0;-2.0116,-3.5962,0;-4.115,-2.0638,0;-.3211,-1.7726,0;2.6682,-1.4643,0;1.4728,-3.402,0;1.7234,-4.0632,0;1.0622,-4.3139,0;.401,-4.5645,0;-.5108,-4.154,0;-.2602,-4.8152,0;-3.5838,-5.8643,0;-4.3921,-5.2755,0;-6.1586,-7.7002,0;-5.3504,-8.2891,0;-4.1727,-6.6726,0;-4.9809,-6.0837,0;-5.5698,-6.892,0;-4.7615,-7.4808,0;-.1003,-3.2421,0;-.5015,2.0426,0;-4.3018,-3.7947,0;-5.4406,-9.7699,0;2.4849,.2625,0;3.2908,-3.803,0;-6.3239,-10.9822,0;
DuplicatesCHEMBL5199805
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199805.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199805.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199805.sdf