CompChem-Database: details for selected entry

ChEBI2706_p0 (778)

FormulaC10H15NO
MW165.23
InChIKeySGNXVBOIDPPRJJ-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms27
Number_Heavy_Atoms12
Number_Rings2
Number_Bonds28
Rotat_Bonds1
Unbranched_Chain1
Chiral_Centers2
ONatoms2
HB_Donor1
HB_Acceptor1
OpenEye_HB_Donors1
OpenEye_HB_Acceptors2
Lipinski_HB_Donors1
Lipinski_HB_Acceptors2
Lipinski_Violations0
XLogP30
XLogP1.46
logP1.745
PSA29.1
MR52.3987
ABS0.55
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-26.21292
PM7_Total_Energy_ev-1912.01033
PM7_Electronic_Energy_ev-11595.00242
PM7_Dipole_Debye3.61373
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.526
PM7_LUMO_Energy_ev0.384
PM7_COSMO_Area_square_ang197.17
PM7_COSMO_Volue_cubic_ang214.64
PM7_Electron_Affinity_ev-0.384
PM7_Ionization_Energy_ev9.526
PM7_Energy_Gap_ev9.91
PM7_Global_Hardness_ev4.955
PM7_Global_Softness_ev0.20181634712411706
PM7_Chemical_Potential_ev-4.571
PM7_Electronigativity_ev4.571
PM7_Back_Donation_Energy_ev-1.23875
PM7_Electrophilicity_ev2.1083795156407668
OPENEYE_Name1-[(1~{S},6~{S})-9-azabicyclo[4.2.1]non-2-en-2-yl]ethanone
SMILESC1=C(C2CCC(N2)CC1)C(=O)C
Canonical_SMILESCC(=O)C1=CCC[C@@H]2N[C@H]1CC2
InChI1/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_3D1S/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
AuxInfo1/0/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;
DuplicatesChEBI2706_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