CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109405_p7 (10101)

Formula C₁₅H₁₆NO

MW 226.3

InChIKey AYQKIBOBFAZBCX-WEDIXBBPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 17

Number_Rings 4

Number_Bonds 36

Rotat_Bonds 1

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.52

logP 3.6514

PSA 17.58

MR 73.8857

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 179.15468

PM7_Total_Energy_ev -2531.86657

PM7_Electronic_Energy_ev -17309.26731

PM7_Dipole_Debye 11.23735

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.801

PM7_LUMO_Energy_ev -4.427

PM7_COSMO_Area_square_ang 255.21

PM7_COSMO_Volue_cubic_ang 276.05

PM7_Electron_Affinity_ev 4.427

PM7_Ionization_Energy_ev 11.801

PM7_Energy_Gap_ev 7.374

PM7_Global_Hardness_ev 3.687

PM7_Global_Softness_ev 0.27122321670735017

PM7_Chemical_Potential_ev -8.114

PM7_Electronigativity_ev 8.114

PM7_Back_Donation_Energy_ev -0.92175

PM7_Electrophilicity_ev 8.928260916734473

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

SMILES c1ccc2c(c1)cc(o2)C3=C[NH+]4CCC3CC4

Canonical_SMILES c1ccc2c(c1)oc(c2)C1=C[NH+]2CC[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/p+1/fC15H16NO/h16H/q+1

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/p+1

AuxInfo 1/1/N:1,2,3,4,11,12,13,14,5,9,15,6,10,7,8,16,17/E:(5,6)(7,8)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHH/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;s16;/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;-.7521,2.6473,0;

Duplicates CHEMBL109405_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109405_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109405_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109405_p7.sdf

Formula	C₁₅H₁₆NO
MW	226.3
InChIKey	AYQKIBOBFAZBCX-WEDIXBBPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	17
Number_Rings	4
Number_Bonds	36
Rotat_Bonds	1
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.52
logP	3.6514
PSA	17.58
MR	73.8857
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	179.15468
PM7_Total_Energy_ev	-2531.86657
PM7_Electronic_Energy_ev	-17309.26731
PM7_Dipole_Debye	11.23735
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.801
PM7_LUMO_Energy_ev	-4.427
PM7_COSMO_Area_square_ang	255.21
PM7_COSMO_Volue_cubic_ang	276.05
PM7_Electron_Affinity_ev	4.427
PM7_Ionization_Energy_ev	11.801
PM7_Energy_Gap_ev	7.374
PM7_Global_Hardness_ev	3.687
PM7_Global_Softness_ev	0.27122321670735017
PM7_Chemical_Potential_ev	-8.114
PM7_Electronigativity_ev	8.114
PM7_Back_Donation_Energy_ev	-0.92175
PM7_Electrophilicity_ev	8.928260916734473
OPENEYE_Name	3-(benzofuran-2-yl)-1-azoniabicyclo[2.2.2]oct-2-ene
SMILES	c1ccc2c(c1)cc(o2)C3=C[NH+]4CCC3CC4
Canonical_SMILES	c1ccc2c(c1)oc(c2)C1=C[NH+]2CC[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/p+1/fC15H16NO/h16H/q+1
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/p+1
AuxInfo	1/1/N:1,2,3,4,11,12,13,14,5,9,15,6,10,7,8,16,17/E:(5,6)(7,8)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHH/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;s16;/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;-.7521,2.6473,0;
Duplicates	CHEMBL109405_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109405_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109405_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109405_p7.sdf