CompChem-Database: details for selected entry

CHEMBL5199772_t1 (2542768)

FormulaC17H11N2O5
MW323.28
InChIKeyFTPWWWXGKCVNGT-WGNQCAEONA-M
Entry_Date2023-10-01
Net_Charge-1
Number_Atoms36
Number_Heavy_Atoms24
Number_Rings3
Number_Bonds38
Rotat_Bonds6
Unbranched_Chain2
Chiral_Centers0
ONatoms7
HB_Donor3
HB_Acceptor5
OpenEye_HB_Donors2
OpenEye_HB_Acceptors3
Lipinski_HB_Donors2
Lipinski_HB_Acceptors7
Lipinski_Violations0
XLogP30
XLogP3.05
logP3.477
PSA112.12
MR89.1093
ABS0.56
Solubilityvery
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-58.48886
PM7_Total_Energy_ev-4082.24204
PM7_Electronic_Energy_ev-27334.46974
PM7_Dipole_Debye30.76126
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-4.798
PM7_LUMO_Energy_ev-0.17
PM7_COSMO_Area_square_ang322.32
PM7_COSMO_Volue_cubic_ang354.92
PM7_Electron_Affinity_ev0.17
PM7_Ionization_Energy_ev4.798
PM7_Energy_Gap_ev4.628
PM7_Global_Hardness_ev2.314
PM7_Global_Softness_ev0.43215211754537597
PM7_Chemical_Potential_ev-2.484
PM7_Electronigativity_ev2.484
PM7_Back_Donation_Energy_ev-0.5785
PM7_Electrophilicity_ev1.3332445980985306
OPENEYE_Name1,3-dihydroxy-2-[4-(1-nitrosovinyl)phenyl]isoindole-5-carboxylate
SMILESc1cc(cc2c1c(n(c2O)c3ccc(cc3)C(=C)N=O)O)C(=O)[O-]
Canonical_SMILESO=NC(=C)c1ccc(cc1)n1c(O)c2c(c1O)cc(cc2)C(=O)O
InChI1/C17H12N2O5/c1-9(18-24)10-2-5-12(6-3-10)19-15(20)13-7-4-11(17(22)23)8-14(13)16(19)21/h2-8,20-21H,1H2,(H,22,23)/p-1/fC17H11N2O5/q-1
InChI_3D1S/C17H12N2O5/c1-9(18-24)10-2-5-12(6-3-10)19-15(20)13-7-4-11(17(22)23)8-14(13)16(19)21/h2-8,20-21H,1H2,(H,22,23)
AuxInfo1/1/N:17,3,4,2,5,6,1,7,15,10,11,12,8,9,13,14,16,18,19,20,21,22,23,24/E:(2,3)(5,6)(22,23)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCCCNNOOOO-OHHHHHHHHHHH/rB:d1;;;d3;s4;;s1;s7s8;s3d4;s2d7;s5d6;d8;d9;s10;s11;d15;s15;s12s13s14;s13;s14;d16;s16;d18;s1;s2;s3;s4;s5;s6;s7;s17;s17;s20;s21;/rC:.868,.5079,0;;5.7987,-1.371,0;5.7986,.364,0;4.7936,-1.371,0;4.7934,.364,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;6.2962,-.5034,0;0,-1.0058,0;4.2858,-.5035,0;2.6938,.311,0;2.6938,-1.3184,0;8.0462,-.5033,0;-.8653,-1.507,0;8.5463,-1.3693,0;8.5461,.3627,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;-1.732,-1.0082,0;-.8639,-2.507,0;9.5461,.3628,0;.868,1.0079,0;-.4337,.2487,0;6.0494,-1.8036,0;6.0493,.7967,0;4.5449,-1.8048,0;4.5447,.7977,0;.8677,-2.0037,0;9.0463,-1.3693,0;8.2963,-1.8023,0;2.6683,1.6336,0;3.4918,-2.3735,0;
DuplicatesCHEMBL5199772_t1
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199772_t1.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199772_t1.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199772_t1.sdf