CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109405_p0 (10100)

Formula C₁₅H₁₅NO

MW 225.29

InChIKey AYQKIBOBFAZBCX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 4

Number_Bonds 35

Rotat_Bonds 1

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.52

logP 3.4372

PSA 16.38

MR 72.923

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.68345

PM7_Total_Energy_ev -2524.59621

PM7_Electronic_Energy_ev -16948.50712

PM7_Dipole_Debye 2.14391

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.507

PM7_LUMO_Energy_ev -0.608

PM7_COSMO_Area_square_ang 253.84

PM7_COSMO_Volue_cubic_ang 273.71

PM7_Electron_Affinity_ev 0.608

PM7_Ionization_Energy_ev 8.507

PM7_Energy_Gap_ev 7.899

PM7_Global_Hardness_ev 3.9495

PM7_Global_Softness_ev 0.253196607165464

PM7_Chemical_Potential_ev -4.5575

PM7_Electronigativity_ev 4.5575

PM7_Back_Donation_Energy_ev -0.987375

PM7_Electrophilicity_ev 2.629548835295607

OPENEYE_Name 3-(benzofuran-2-yl)-1-azabicyclo[2.2.2]oct-2-ene

SMILES c1ccc2c(c1)cc(o2)C3=CN4CCC3CC4

Canonical_SMILES c1ccc2c(c1)oc(c2)C1=CN2CC[C@H]1CC2

InChI 1/C15H15NO/c1-2-4-14-12(3-1)9-15(17-14)13-10-16-7-5-11(13)6-8-16/h1-4,9-11H,5-8H2

InChI_3D 1S/C15H15NO/c1-2-4-14-12(3-1)9-15(17-14)13-10-16-7-5-11(13)6-8-16/h1-4,9-11H,5-8H2

AuxInfo 1/0/N:1,2,3,4,11,12,13,14,5,9,15,6,10,7,8,16,17/E:(5,6)(7,8)/rA:32nCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3s5;d4s6;d5;;s8d9;;;s11;s12;s10s11s12;s9s13s14;s7s8;s1;s2;s3;s4;s5;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;/rC:4.7774,-1.6699,0;4.3529,-2.5817,0;4.2005,-.8523,0;3.3515,-2.6759,0;2.4671,-.2497,0;3.2041,-.9361,0;2.779,-1.8491,0;1.5865,-.7385,0;.0282,1.4032,0;;-1.9631,.0354,0;.4589,.0354,0;-1.9631,1.4385,0;.4589,1.4385,0;-.7521,-.6591,0;-.7521,2.1473,0;1.7794,-1.7268,0;5.2754,-1.6253,0;4.6411,-2.9903,0;4.4118,-.3991,0;3.1405,-3.1292,0;2.5278,.2466,0;.4898,1.5954,0;-2.1332,-.4348,0;-2.4556,.1217,0;.9514,.1217,0;.629,-.4348,0;-2.4553,1.3507,0;-2.136,1.9077,0;.6318,1.9077,0;.9511,1.3507,0;-.7521,-1.1591,0;

Duplicates CHEMBL109405_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109405_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109405_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109405_p0.sdf

Formula	C₁₅H₁₅NO
MW	225.29
InChIKey	AYQKIBOBFAZBCX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	4
Number_Bonds	35
Rotat_Bonds	1
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.52
logP	3.4372
PSA	16.38
MR	72.923
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.68345
PM7_Total_Energy_ev	-2524.59621
PM7_Electronic_Energy_ev	-16948.50712
PM7_Dipole_Debye	2.14391
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.507
PM7_LUMO_Energy_ev	-0.608
PM7_COSMO_Area_square_ang	253.84
PM7_COSMO_Volue_cubic_ang	273.71
PM7_Electron_Affinity_ev	0.608
PM7_Ionization_Energy_ev	8.507
PM7_Energy_Gap_ev	7.899
PM7_Global_Hardness_ev	3.9495
PM7_Global_Softness_ev	0.253196607165464
PM7_Chemical_Potential_ev	-4.5575
PM7_Electronigativity_ev	4.5575
PM7_Back_Donation_Energy_ev	-0.987375
PM7_Electrophilicity_ev	2.629548835295607
OPENEYE_Name	3-(benzofuran-2-yl)-1-azabicyclo[2.2.2]oct-2-ene
SMILES	c1ccc2c(c1)cc(o2)C3=CN4CCC3CC4
Canonical_SMILES	c1ccc2c(c1)oc(c2)C1=CN2CC[C@H]1CC2
InChI	1/C15H15NO/c1-2-4-14-12(3-1)9-15(17-14)13-10-16-7-5-11(13)6-8-16/h1-4,9-11H,5-8H2
InChI_3D	1S/C15H15NO/c1-2-4-14-12(3-1)9-15(17-14)13-10-16-7-5-11(13)6-8-16/h1-4,9-11H,5-8H2
AuxInfo	1/0/N:1,2,3,4,11,12,13,14,5,9,15,6,10,7,8,16,17/E:(5,6)(7,8)/rA:32nCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3s5;d4s6;d5;;s8d9;;;s11;s12;s10s11s12;s9s13s14;s7s8;s1;s2;s3;s4;s5;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;/rC:4.7774,-1.6699,0;4.3529,-2.5817,0;4.2005,-.8523,0;3.3515,-2.6759,0;2.4671,-.2497,0;3.2041,-.9361,0;2.779,-1.8491,0;1.5865,-.7385,0;.0282,1.4032,0;;-1.9631,.0354,0;.4589,.0354,0;-1.9631,1.4385,0;.4589,1.4385,0;-.7521,-.6591,0;-.7521,2.1473,0;1.7794,-1.7268,0;5.2754,-1.6253,0;4.6411,-2.9903,0;4.4118,-.3991,0;3.1405,-3.1292,0;2.5278,.2466,0;.4898,1.5954,0;-2.1332,-.4348,0;-2.4556,.1217,0;.9514,.1217,0;.629,-.4348,0;-2.4553,1.3507,0;-2.136,1.9077,0;.6318,1.9077,0;.9511,1.3507,0;-.7521,-1.1591,0;
Duplicates	CHEMBL109405_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109405_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109405_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109405_p0.sdf