CompChem-Database: details for selected entry

DB02636_t0 (2915)

FormulaC17H11NO8
MW357.28
InChIKeyUCLGCTLOEZZSLA-UYBDAZJANA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms38
Number_Heavy_Atoms26
Number_Rings4
Number_Bonds41
Rotat_Bonds4
Unbranched_Chain2
Chiral_Centers0
ONatoms9
HB_Donor2
HB_Acceptor5
OpenEye_HB_Donors2
OpenEye_HB_Acceptors3
Lipinski_HB_Donors2
Lipinski_HB_Acceptors9
Lipinski_Violations0
XLogP30
XLogP0.29
logP3.4569
PSA134.88
MR90.2328
ABS0.55
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-153.40418
PM7_Total_Energy_ev-4780.22306
PM7_Electronic_Energy_ev-34774.1721
PM7_Dipole_Debye8.30567
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.975
PM7_LUMO_Energy_ev-1.913
PM7_COSMO_Area_square_ang317.03
PM7_COSMO_Volue_cubic_ang360.38
PM7_Electron_Affinity_ev1.913
PM7_Ionization_Energy_ev8.975
PM7_Energy_Gap_ev7.062
PM7_Global_Hardness_ev3.531
PM7_Global_Softness_ev0.2832058906825262
PM7_Chemical_Potential_ev-5.444
PM7_Electronigativity_ev5.444
PM7_Back_Donation_Energy_ev-0.88275
PM7_Electrophilicity_ev4.196705749079581
OPENEYE_Name9-hydroxy-8-methoxy-6-nitro-naphtho[1,2-e][1,3]benzodioxole-5-carboxylic acid
SMILESc1cc(c(c2c1c3c(c(cc4c3OCO4)C(=O)O)c(c2)[N+](=O)[O-])OC)O
Canonical_SMILESCOc1c(O)ccc2c1cc([N](=O)O)c1c2c2OCOc2cc1C(=O)O
InChI1/C17H11NO8/c1-24-15-8-4-10(18(22)23)13-9(17(20)21)5-12-16(26-6-25-12)14(13)7(8)2-3-11(15)19/h2-5,19H,6H2,1H3,(H,20,21)/f/h20H
InChI_3D1S/C17H12NO8/c1-24-15-8-4-10(18(22)23)13-9(17(20)21)5-12-16(26-6-25-12)14(13)7(8)2-3-11(15)19/h2-5,19H,6H2,1H3,(H,20,21)(H,22,23)
AuxInfo1/1/N:17,1,2,3,4,16,5,6,9,10,13,11,8,7,14,12,15,18,24,20,25,19,21,26,22,23/E:(20,21)(22,23)/F:17,1,2,3,4,16,5,6,9,10,13,11,8,7,14,12,15,18,24,25,20,19,21,26,22,23/E:(22,23)/CRV:18.5/rA:37nCCCCCCCCCCCCCCCCCN+O-OOOOOOOHHHHHHHHHHH/rB:d1;;;s1;d3s5;d5;s7;d4s8;s3d8;s4;s7d11;s2;s6d13;s9;;;s10;s18;d15;d18;s11s16;s12s16;s13;s15;s14s17;s1;s2;s3;s4;s16;s16;s17;s17;s17;s24;s25;/rC:;-.5,.866,0;2.5,.866,0;2.5,-2.5981,0;1,0,0;1.5,.866,0;1.5,-.866,0;2.5,-.866,0;3,-1.7321,0;3,0,0;1.5,-2.5981,0;1,-1.7321,0;0,1.7321,0;1,1.7321,0;4.75,-1.7321,0;-.0827,-2.9345,0;2.875,3.2476,0;4,0,0;4.5,.866,0;5.25,-.866,0;4.5,-.866,0;.8309,-3.3412,0;.0219,-1.94,0;-.5,2.5981,0;5.25,-2.5981,0;1.875,3.2476,0;-.25,-.433,0;-1,.866,0;2.75,1.299,0;2.75,-3.0311,0;-.2372,-3.41,0;-.5718,-2.8305,0;2.875,2.7476,0;2.875,3.7476,0;3.375,3.2476,0;-1,2.5981,0;5.75,-2.5981,0;
DuplicatesDB02636_t0
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02636_t0.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02636_t0.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02636_t0.sdf