DB02636_t0 (2915) |
Formula | C17H11NO8 |
MW | 357.28 |
InChIKey | UCLGCTLOEZZSLA-UYBDAZJANA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 38 |
Number_Heavy_Atoms | 26 |
Number_Rings | 4 |
Number_Bonds | 41 |
Rotat_Bonds | 4 |
Unbranched_Chain | 2 |
Chiral_Centers | 0 |
ONatoms | 9 |
HB_Donor | 2 |
HB_Acceptor | 5 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 9 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 0.29 |
logP | 3.4569 |
PSA | 134.88 |
MR | 90.2328 |
ABS | 0.55 |
Solubility | highly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -153.40418 |
PM7_Total_Energy_ev | -4780.22306 |
PM7_Electronic_Energy_ev | -34774.1721 |
PM7_Dipole_Debye | 8.30567 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.975 |
PM7_LUMO_Energy_ev | -1.913 |
PM7_COSMO_Area_square_ang | 317.03 |
PM7_COSMO_Volue_cubic_ang | 360.38 |
PM7_Electron_Affinity_ev | 1.913 |
PM7_Ionization_Energy_ev | 8.975 |
PM7_Energy_Gap_ev | 7.062 |
PM7_Global_Hardness_ev | 3.531 |
PM7_Global_Softness_ev | 0.2832058906825262 |
PM7_Chemical_Potential_ev | -5.444 |
PM7_Electronigativity_ev | 5.444 |
PM7_Back_Donation_Energy_ev | -0.88275 |
PM7_Electrophilicity_ev | 4.196705749079581 |
OPENEYE_Name | 9-hydroxy-8-methoxy-6-nitro-naphtho[1,2-e][1,3]benzodioxole-5-carboxylic acid |
SMILES | c1cc(c(c2c1c3c(c(cc4c3OCO4)C(=O)O)c(c2)[N+](=O)[O-])OC)O |
Canonical_SMILES | COc1c(O)ccc2c1cc([N](=O)O)c1c2c2OCOc2cc1C(=O)O |
InChI | 1/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_3D | 1S/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) |
AuxInfo | 1/1/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; |
Duplicates | DB02636_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 |