ChEBI2706_p0 (778) |
Formula | C10H15NO |
MW | 165.23 |
InChIKey | SGNXVBOIDPPRJJ-UHFFFAOYNA-N |
Entry_Date | 2023-11-01 |
Net_Charge | 0 |
Number_Atoms | 27 |
Number_Heavy_Atoms | 12 |
Number_Rings | 2 |
Number_Bonds | 28 |
Rotat_Bonds | 1 |
Unbranched_Chain | 1 |
Chiral_Centers | 2 |
ONatoms | 2 |
HB_Donor | 1 |
HB_Acceptor | 1 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 2 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 1.46 |
logP | 1.745 |
PSA | 29.1 |
MR | 52.3987 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -26.21292 |
PM7_Total_Energy_ev | -1912.01033 |
PM7_Electronic_Energy_ev | -11595.00242 |
PM7_Dipole_Debye | 3.61373 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -9.526 |
PM7_LUMO_Energy_ev | 0.384 |
PM7_COSMO_Area_square_ang | 197.17 |
PM7_COSMO_Volue_cubic_ang | 214.64 |
PM7_Electron_Affinity_ev | -0.384 |
PM7_Ionization_Energy_ev | 9.526 |
PM7_Energy_Gap_ev | 9.91 |
PM7_Global_Hardness_ev | 4.955 |
PM7_Global_Softness_ev | 0.20181634712411706 |
PM7_Chemical_Potential_ev | -4.571 |
PM7_Electronigativity_ev | 4.571 |
PM7_Back_Donation_Energy_ev | -1.23875 |
PM7_Electrophilicity_ev | 2.1083795156407668 |
OPENEYE_Name | 1-[(1~{S},6~{S})-9-azabicyclo[4.2.1]non-2-en-2-yl]ethanone |
SMILES | C1=C(C2CCC(N2)CC1)C(=O)C |
Canonical_SMILES | CC(=O)C1=CCC[C@@H]2N[C@H]1CC2 |
InChI | 1/C10H15NO/c1-7(12)9-4-2-3-8-5-6-10(9)11-8/h4,8,10-11H,2-3,5-6H2,1H3 |
InChI_3D | 1S/C10H15NO/c1-7(12)9-4-2-3-8-5-6-10(9)11-8/h4,8,10-11H,2-3,5-6H2,1H3/t8-,10-/m0/s1 |
AuxInfo | 1/0/N:10,4,5,1,7,6,3,9,2,8,11,12/rA:27cCCCCCCCCCCNOHHHHHHHHHHHHHHH/rB:d1;s2;s1;s4;;s6;s2s6;s5s7;s3;s8s9;d3;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;/rC:;-1.0651,-.6108,0;-.9204,-1.6003,0;0,1.2341,0;-1.0651,1.8574,0;-3.2148,.0057,0;-3.2085,1.2397,0;-2.0492,-.3801,0;-2.0366,1.6206,0;.0089,-1.9697,0;-1.3125,.6131,0;-1.705,-2.2203,0;.4326,-.2506,0;.1728,1.7033,0;.4922,1.1463,0;-1.3077,2.2946,0;-.7075,2.2069,0;-3.3214,-.4828,0;-3.7118,.0606,0;-3.7059,1.1891,0;-3.3117,1.7289,0;-2.185,-.8613,0;-2.1732,2.1016,0;.1936,-1.5051,0;.4735,-2.1544,0;-.1759,-2.4343,0;-.8125,.6093,0; |
Duplicates | ChEBI2706_p0 |
mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2706_p0.mol2 |
pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2706_p0.pdbqt |
sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2706_p0.sdf |