CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105533 (5739)

Formula C₁₅H₁₆N₂

MW 224.3

InChIKey UBHIVYHRXXCNJV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.27

logP 3.431

PSA 16.13

MR 73.885

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.96019

PM7_Total_Energy_ev -2429.64854

PM7_Electronic_Energy_ev -16975.15533

PM7_Dipole_Debye 4.40375

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.076

PM7_LUMO_Energy_ev -0.739

PM7_COSMO_Area_square_ang 253.83

PM7_COSMO_Volue_cubic_ang 278.31

PM7_Electron_Affinity_ev 0.739

PM7_Ionization_Energy_ev 8.076

PM7_Energy_Gap_ev 7.337

PM7_Global_Hardness_ev 3.6685

PM7_Global_Softness_ev 0.2725909772386534

PM7_Chemical_Potential_ev -4.4075

PM7_Electronigativity_ev 4.4075

PM7_Back_Donation_Energy_ev -0.917125

PM7_Electrophilicity_ev 2.6476838285402753

OPENEYE_Name 3-(7-azabicyclo[2.2.1]heptan-7-yl)quinoline

SMILES c1ccc2c(c1)cc(cn2)N3C4CCC3CC4

Canonical_SMILES c1ccc2c(c1)cc(cn2)N1[C@@H]2CC[C@H]1CC2

InChI 1/C15H16N2/c1-2-4-15-11(3-1)9-14(10-16-15)17-12-5-6-13(17)8-7-12/h1-4,9-10,12-13H,5-8H2

InChI_3D 1S/C15H16N2/c1-2-4-15-11(3-1)9-14(10-16-15)17-12-5-6-13(17)8-7-12/h1-4,9-10,12-13H,5-8H2/t12-,13+

AuxInfo 1/0/N:1,2,3,4,10,11,12,13,5,6,7,14,15,9,8,16,17/E:(5,6,7,8)(12,13)/rA:33nCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3s5;d4s7;d5s6;;s10;;s12;s10s12;s11s13;d6s8;s9s14s15;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;2.6039,-.5053,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;3.4805,-.0073,0;4.8574,-.2343,0;4.3427,-1.1126,0;6.3735,-1.1227,0;5.8588,-2.001,0;5.8573,-.2363,0;4.8408,-2.0004,0;2.6125,1.5125,0;4.9911,-.8908,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;2.6011,-1.0053,0;3.9191,1.2491,0;4.3884,-.0609,0;4.9459,.2578,0;3.9564,-1.43,0;3.9624,-.788,0;6.7564,-.8012,0;6.7555,-1.4452,0;6.3279,-2.1741,0;5.7707,-2.4932,0;6.107,.1969,0;4.588,-2.4318,0;

Duplicates CHEMBL105533

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105533.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105533.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105533.sdf

Formula	C₁₅H₁₆N₂
MW	224.3
InChIKey	UBHIVYHRXXCNJV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.27
logP	3.431
PSA	16.13
MR	73.885
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.96019
PM7_Total_Energy_ev	-2429.64854
PM7_Electronic_Energy_ev	-16975.15533
PM7_Dipole_Debye	4.40375
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.076
PM7_LUMO_Energy_ev	-0.739
PM7_COSMO_Area_square_ang	253.83
PM7_COSMO_Volue_cubic_ang	278.31
PM7_Electron_Affinity_ev	0.739
PM7_Ionization_Energy_ev	8.076
PM7_Energy_Gap_ev	7.337
PM7_Global_Hardness_ev	3.6685
PM7_Global_Softness_ev	0.2725909772386534
PM7_Chemical_Potential_ev	-4.4075
PM7_Electronigativity_ev	4.4075
PM7_Back_Donation_Energy_ev	-0.917125
PM7_Electrophilicity_ev	2.6476838285402753
OPENEYE_Name	3-(7-azabicyclo[2.2.1]heptan-7-yl)quinoline
SMILES	c1ccc2c(c1)cc(cn2)N3C4CCC3CC4
Canonical_SMILES	c1ccc2c(c1)cc(cn2)N1[C@@H]2CC[C@H]1CC2
InChI	1/C15H16N2/c1-2-4-15-11(3-1)9-14(10-16-15)17-12-5-6-13(17)8-7-12/h1-4,9-10,12-13H,5-8H2
InChI_3D	1S/C15H16N2/c1-2-4-15-11(3-1)9-14(10-16-15)17-12-5-6-13(17)8-7-12/h1-4,9-10,12-13H,5-8H2/t12-,13+
AuxInfo	1/0/N:1,2,3,4,10,11,12,13,5,6,7,14,15,9,8,16,17/E:(5,6,7,8)(12,13)/rA:33nCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3s5;d4s7;d5s6;;s10;;s12;s10s12;s11s13;d6s8;s9s14s15;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;2.6039,-.5053,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;3.4805,-.0073,0;4.8574,-.2343,0;4.3427,-1.1126,0;6.3735,-1.1227,0;5.8588,-2.001,0;5.8573,-.2363,0;4.8408,-2.0004,0;2.6125,1.5125,0;4.9911,-.8908,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;2.6011,-1.0053,0;3.9191,1.2491,0;4.3884,-.0609,0;4.9459,.2578,0;3.9564,-1.43,0;3.9624,-.788,0;6.7564,-.8012,0;6.7555,-1.4452,0;6.3279,-2.1741,0;5.7707,-2.4932,0;6.107,.1969,0;4.588,-2.4318,0;
Duplicates	CHEMBL105533
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105533.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105533.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105533.sdf