CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191112 (2533395)

Formula C₁₇H₁₅NO

MW 249.31

InChIKey LTQBCLPWCMVMBX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.14

logP 3.7256

PSA 33.12

MR 78.026

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.5224

PM7_Total_Energy_ev -2771.27189

PM7_Electronic_Energy_ev -19140.89293

PM7_Dipole_Debye 2.15141

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.64

PM7_LUMO_Energy_ev -0.865

PM7_COSMO_Area_square_ang 277.11

PM7_COSMO_Volue_cubic_ang 317.08

PM7_Electron_Affinity_ev 0.865

PM7_Ionization_Energy_ev 8.64

PM7_Energy_Gap_ev 7.775

PM7_Global_Hardness_ev 3.8875

PM7_Global_Softness_ev 0.2572347266881029

PM7_Chemical_Potential_ev -4.7525

PM7_Electronigativity_ev 4.7525

PM7_Back_Donation_Energy_ev -0.971875

PM7_Electrophilicity_ev 2.904984726688103

OPENEYE_Name 2-(2-phenylethyl)quinolin-8-ol

SMILES c1ccc(cc1)CCc2ccc3cccc(c3n2)O

Canonical_SMILES Oc1cccc2c1nc(CCc1ccccc1)cc2

InChI 1/C17H15NO/c19-16-8-4-7-14-10-12-15(18-17(14)16)11-9-13-5-2-1-3-6-13/h1-8,10,12,19H,9,11H2

InChI_3D 1S/C17H15NO/c19-16-8-4-7-14-10-12-15(18-17(14)16)11-9-13-5-2-1-3-6-13/h1-8,10,12,19H,9,11H2

AuxInfo 1/0/N:1,2,3,4,7,8,5,9,16,6,17,10,12,11,15,14,13,18,19/E:(2,3)(5,6)/rA:34nCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2;d3;s4;d6;s5s6;d7s8;d11;d9s13;s10;s12;s15s16;s13d15;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s19;/rC:7.8372,3.4834,0;7.8348,2.4834,0;6.9753,3.9906,0;;.8707,-.4993,0;2.6039,-.5053,0;6.9616,1.9854,0;6.1021,3.4926,0;0,1.0089,0;3.4805,-.0073,0;1.7371,0,0;6.0908,2.4875,0;1.7414,1.0089,0;.8707,1.5185,0;3.4848,1.0014,0;5.2222,1.9921,0;4.3535,1.4968,0;2.6125,1.5125,0;.8707,2.5185,0;8.2716,3.7311,0;8.2668,2.2317,0;6.9787,4.4905,0;-.4326,-.2506,0;.8712,-.9993,0;2.6011,-1.0053,0;6.9604,1.4854,0;5.6712,3.7462,0;-.4338,1.2576,0;3.9121,-.2597,0;5.4698,1.5578,0;4.9745,2.4265,0;4.1058,1.9311,0;4.6012,1.0624,0;.4377,2.7685,0;

Duplicates CHEMBL5191112

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191112.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191112.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191112.sdf

Formula	C₁₇H₁₅NO
MW	249.31
InChIKey	LTQBCLPWCMVMBX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.14
logP	3.7256
PSA	33.12
MR	78.026
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.5224
PM7_Total_Energy_ev	-2771.27189
PM7_Electronic_Energy_ev	-19140.89293
PM7_Dipole_Debye	2.15141
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.64
PM7_LUMO_Energy_ev	-0.865
PM7_COSMO_Area_square_ang	277.11
PM7_COSMO_Volue_cubic_ang	317.08
PM7_Electron_Affinity_ev	0.865
PM7_Ionization_Energy_ev	8.64
PM7_Energy_Gap_ev	7.775
PM7_Global_Hardness_ev	3.8875
PM7_Global_Softness_ev	0.2572347266881029
PM7_Chemical_Potential_ev	-4.7525
PM7_Electronigativity_ev	4.7525
PM7_Back_Donation_Energy_ev	-0.971875
PM7_Electrophilicity_ev	2.904984726688103
OPENEYE_Name	2-(2-phenylethyl)quinolin-8-ol
SMILES	c1ccc(cc1)CCc2ccc3cccc(c3n2)O
Canonical_SMILES	Oc1cccc2c1nc(CCc1ccccc1)cc2
InChI	1/C17H15NO/c19-16-8-4-7-14-10-12-15(18-17(14)16)11-9-13-5-2-1-3-6-13/h1-8,10,12,19H,9,11H2
InChI_3D	1S/C17H15NO/c19-16-8-4-7-14-10-12-15(18-17(14)16)11-9-13-5-2-1-3-6-13/h1-8,10,12,19H,9,11H2
AuxInfo	1/0/N:1,2,3,4,7,8,5,9,16,6,17,10,12,11,15,14,13,18,19/E:(2,3)(5,6)/rA:34nCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2;d3;s4;d6;s5s6;d7s8;d11;d9s13;s10;s12;s15s16;s13d15;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s19;/rC:7.8372,3.4834,0;7.8348,2.4834,0;6.9753,3.9906,0;;.8707,-.4993,0;2.6039,-.5053,0;6.9616,1.9854,0;6.1021,3.4926,0;0,1.0089,0;3.4805,-.0073,0;1.7371,0,0;6.0908,2.4875,0;1.7414,1.0089,0;.8707,1.5185,0;3.4848,1.0014,0;5.2222,1.9921,0;4.3535,1.4968,0;2.6125,1.5125,0;.8707,2.5185,0;8.2716,3.7311,0;8.2668,2.2317,0;6.9787,4.4905,0;-.4326,-.2506,0;.8712,-.9993,0;2.6011,-1.0053,0;6.9604,1.4854,0;5.6712,3.7462,0;-.4338,1.2576,0;3.9121,-.2597,0;5.4698,1.5578,0;4.9745,2.4265,0;4.1058,1.9311,0;4.6012,1.0624,0;.4377,2.7685,0;
Duplicates	CHEMBL5191112
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191112.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191112.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191112.sdf