ChEBI615 (151) |
Formula | C7H7NO3 |
MW | 153.14 |
InChIKey | BSIMZHVOQZIAOY-KZFATGLANA-N |
Entry_Date | 2023-11-01 |
Net_Charge | 0 |
Number_Atoms | 18 |
Number_Heavy_Atoms | 11 |
Number_Rings | 2 |
Number_Bonds | 19 |
Rotat_Bonds | 2 |
Unbranched_Chain | 1 |
Chiral_Centers | 1 |
ONatoms | 4 |
HB_Donor | 1 |
HB_Acceptor | 3 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 4 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | -1.32 |
logP | -0.1026 |
PSA | 57.61 |
MR | 39.8438 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -65.41938 |
PM7_Total_Energy_ev | -2024.87787 |
PM7_Electronic_Energy_ev | -9775.32475 |
PM7_Dipole_Debye | 5.33849 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.498 |
PM7_LUMO_Energy_ev | -0.658 |
PM7_COSMO_Area_square_ang | 169.95 |
PM7_COSMO_Volue_cubic_ang | 169.83 |
PM7_Electron_Affinity_ev | 0.658 |
PM7_Ionization_Energy_ev | 9.498 |
PM7_Energy_Gap_ev | 8.84 |
PM7_Global_Hardness_ev | 4.42 |
PM7_Global_Softness_ev | 0.22624434389140272 |
PM7_Chemical_Potential_ev | -5.078 |
PM7_Electronigativity_ev | 5.078 |
PM7_Back_Donation_Energy_ev | -1.105 |
PM7_Electrophilicity_ev | 2.9169778280542986 |
OPENEYE_Name | (5~{R})-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid |
SMILES | C1=C(N2C(=O)CC2C1)C(=O)O |
Canonical_SMILES | O=C1C[C@@H]2N1C(=CC2)C(=O)O |
InChI | 1/C7H7NO3/c9-6-3-4-1-2-5(7(10)11)8(4)6/h2,4H,1,3H2,(H,10,11)/f/h10H |
InChI_3D | 1S/C7H7NO3/c9-6-3-4-1-2-5(7(10)11)8(4)6/h2,4H,1,3H2,(H,10,11)/t4-/m1/s1 |
AuxInfo | 1/1/N:5,1,6,7,2,3,4,8,9,10,11/E:(10,11)/F:5,1,6,7,2,3,4,8,9,11,10/rA:18cCCCCCCCNOOOHHHHHHH/rB:d1;;s2;s1;s3;s5s6;s2s3s7;d3;d4;s4;s1;s5;s5;s6;s6;s7;s11;/rC:;-.5881,-.8091,0;-2.5392,-.4999,0;-.2793,-1.7602,0;-.5878,.8091,0;-2.5392,.5002,0;-1.5391,.5002,0;-1.5392,-.4999,0;-3.2463,-1.207,0;-.9485,-2.5032,0;.6989,-1.9683,0;.5,-.0001,0;-.7911,1.2659,0;-.1548,1.0591,0;-3.0392,.5002,0;-2.5392,1.0002,0;-1.6173,.9941,0;.8533,-2.4439,0; |
Duplicates | ChEBI615 |
mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI615.mol2 |
pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI615.pdbqt |
sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI615.sdf |