CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109370_p7 (10057)

Formula C₁₅H₁₇N₂O

MW 241.31

InChIKey NJWRXZDGANXMDC-QLCOVNJWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 18

Number_Rings 4

Number_Bonds 38

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.75

logP 3.8148

PSA 43.6

MR 78.2901

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 178.75304

PM7_Total_Energy_ev -2731.76952

PM7_Electronic_Energy_ev -18994.98076

PM7_Dipole_Debye 10.93488

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.613

PM7_LUMO_Energy_ev -4.331

PM7_COSMO_Area_square_ang 268.85

PM7_COSMO_Volue_cubic_ang 291.39

PM7_Electron_Affinity_ev 4.331

PM7_Ionization_Energy_ev 10.613

PM7_Energy_Gap_ev 6.282

PM7_Global_Hardness_ev 3.141

PM7_Global_Softness_ev 0.3183699458771092

PM7_Chemical_Potential_ev -7.472

PM7_Electronigativity_ev 7.472

PM7_Back_Donation_Energy_ev -0.78525

PM7_Electrophilicity_ev 8.887421840178288

OPENEYE_Name 2-(1-azoniabicyclo[2.2.2]oct-2-en-3-yl)benzofuran-5-amine

SMILES c1cc2c(cc1N)cc(o2)C3=C[NH+]4CCC3CC4

Canonical_SMILES Nc1ccc2c(c1)cc(o2)C1=C[NH+]2CC[C@H]1CC2

InChI 1/C15H16N2O/c16-12-1-2-14-11(7-12)8-15(18-14)13-9-17-5-3-10(13)4-6-17/h1-2,7-10H,3-6,16H2/p+1/fC15H17N2O/h17H/q+1

InChI_3D 1S/C15H16N2O/c16-12-1-2-14-11(7-12)8-15(18-14)13-9-17-5-3-10(13)4-6-17/h1-2,7-10H,3-6,16H2/p+1

AuxInfo 1/1/N:1,2,11,12,13,14,3,4,9,15,5,6,10,7,8,17,16,18/E:(3,4)(5,6)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHH/rB:d1;;;s3s4;s1d3;s2d5;d4;;s8d9;;;s11;s12;s10s11s12;s9s13s14;s6;s7s8;s1;s2;s3;s4;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s17;s16;/rC:4.3529,-2.5817,0;3.3515,-2.6759,0;4.2005,-.8523,0;2.4671,-.2497,0;3.2041,-.9361,0;4.7774,-1.6699,0;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;5.7734,-1.5807,0;1.7794,-1.7268,0;4.6411,-2.9903,0;3.1405,-3.1292,0;4.4118,-.3991,0;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;5.9837,-1.1271,0;6.061,-1.9897,0;-.7521,2.6473,0;

Duplicates CHEMBL109370_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109370_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109370_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109370_p7.sdf

Formula	C₁₅H₁₇N₂O
MW	241.31
InChIKey	NJWRXZDGANXMDC-QLCOVNJWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	18
Number_Rings	4
Number_Bonds	38
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.75
logP	3.8148
PSA	43.6
MR	78.2901
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	178.75304
PM7_Total_Energy_ev	-2731.76952
PM7_Electronic_Energy_ev	-18994.98076
PM7_Dipole_Debye	10.93488
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.613
PM7_LUMO_Energy_ev	-4.331
PM7_COSMO_Area_square_ang	268.85
PM7_COSMO_Volue_cubic_ang	291.39
PM7_Electron_Affinity_ev	4.331
PM7_Ionization_Energy_ev	10.613
PM7_Energy_Gap_ev	6.282
PM7_Global_Hardness_ev	3.141
PM7_Global_Softness_ev	0.3183699458771092
PM7_Chemical_Potential_ev	-7.472
PM7_Electronigativity_ev	7.472
PM7_Back_Donation_Energy_ev	-0.78525
PM7_Electrophilicity_ev	8.887421840178288
OPENEYE_Name	2-(1-azoniabicyclo[2.2.2]oct-2-en-3-yl)benzofuran-5-amine
SMILES	c1cc2c(cc1N)cc(o2)C3=C[NH+]4CCC3CC4
Canonical_SMILES	Nc1ccc2c(c1)cc(o2)C1=C[NH+]2CC[C@H]1CC2
InChI	1/C15H16N2O/c16-12-1-2-14-11(7-12)8-15(18-14)13-9-17-5-3-10(13)4-6-17/h1-2,7-10H,3-6,16H2/p+1/fC15H17N2O/h17H/q+1
InChI_3D	1S/C15H16N2O/c16-12-1-2-14-11(7-12)8-15(18-14)13-9-17-5-3-10(13)4-6-17/h1-2,7-10H,3-6,16H2/p+1
AuxInfo	1/1/N:1,2,11,12,13,14,3,4,9,15,5,6,10,7,8,17,16,18/E:(3,4)(5,6)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHH/rB:d1;;;s3s4;s1d3;s2d5;d4;;s8d9;;;s11;s12;s10s11s12;s9s13s14;s6;s7s8;s1;s2;s3;s4;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s17;s16;/rC:4.3529,-2.5817,0;3.3515,-2.6759,0;4.2005,-.8523,0;2.4671,-.2497,0;3.2041,-.9361,0;4.7774,-1.6699,0;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;5.7734,-1.5807,0;1.7794,-1.7268,0;4.6411,-2.9903,0;3.1405,-3.1292,0;4.4118,-.3991,0;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;5.9837,-1.1271,0;6.061,-1.9897,0;-.7521,2.6473,0;
Duplicates	CHEMBL109370_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109370_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109370_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109370_p7.sdf