ChEBI546274_t0 (108777) |
Formula | C8H7NO5 |
MW | 197.15 |
InChIKey | QBHBHOSRLDPIHG-WXRBYKJCNA-N |
Entry_Date | 2023-11-01 |
Net_Charge | 0 |
Number_Atoms | 22 |
Number_Heavy_Atoms | 14 |
Number_Rings | 1 |
Number_Bonds | 22 |
Rotat_Bonds | 4 |
Unbranched_Chain | 1 |
Chiral_Centers | 0 |
ONatoms | 6 |
HB_Donor | 2 |
HB_Acceptor | 5 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 6 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | -1.19 |
logP | 1.3421 |
PSA | 107.19 |
MR | 47.2513 |
ABS | 0.55 |
Solubility | highly |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -120.24497 |
PM7_Total_Energy_ev | -2737.23679 |
PM7_Electronic_Energy_ev | -13830.22017 |
PM7_Dipole_Debye | 4.81594 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -10.025 |
PM7_LUMO_Energy_ev | -1.569 |
PM7_COSMO_Area_square_ang | 205.67 |
PM7_COSMO_Volue_cubic_ang | 209.34 |
PM7_Electron_Affinity_ev | 1.569 |
PM7_Ionization_Energy_ev | 10.025 |
PM7_Energy_Gap_ev | 8.456 |
PM7_Global_Hardness_ev | 4.228 |
PM7_Global_Softness_ev | 0.23651844843897823 |
PM7_Chemical_Potential_ev | -5.797 |
PM7_Electronigativity_ev | 5.797 |
PM7_Back_Donation_Energy_ev | -1.057 |
PM7_Electrophilicity_ev | 3.974125946073794 |
OPENEYE_Name | 2-(4-hydroxy-3-nitro-phenyl)acetic acid |
SMILES | c1cc(c(cc1CC(=O)O)[N+](=O)[O-])O |
Canonical_SMILES | OC(=O)Cc1ccc(c(c1)[N](=O)O)O |
InChI | 1/C8H7NO5/c10-7-2-1-5(4-8(11)12)3-6(7)9(13)14/h1-3,10H,4H2,(H,11,12)/f/h11H |
InChI_3D | 1S/C8H8NO5/c10-7-2-1-5(4-8(11)12)3-6(7)9(13)14/h1-3,10H,4H2,(H,11,12)(H,13,14) |
AuxInfo | 1/1/N:1,2,3,8,4,5,6,7,9,13,11,14,10,12/E:(11,12)(13,14)/F:1,2,3,8,4,5,6,7,9,13,14,11,10,12/E:(13,14)/CRV:9.5/rA:21nCCCCCCCCN+O-OOOOHHHHHHH/rB:d1;;s1d3;s3;s2d5;;s4s7;s5;s9;d7;d9;s6;s7;s1;s2;s3;s8;s8;s13;s14;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;0,-2,0;0,-1,0;1.735,2.0001,0;1.7379,3.0001,0;-.866,-2.5,0;2.5995,1.4976,0;0,3.0104,0;.866,-2.5,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;.5,-1,0;-.5,-1,0;-.433,3.2604,0;.866,-3,0; |
Duplicates | ChEBI546274_t0 |
mol2_Path | /CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000546250-0000546499/ChEBI546274_t0.mol2 |
pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000546250-0000546499/ChEBI546274_t0.pdbqt |
sdf_Path | /CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000546250-0000546499/ChEBI546274_t0.sdf |