CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101161 (1243)

Formula C₁₇H₁₅NO

MW 249.31

InChIKey UMKDWJDGPVAYGU-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 3.2

logP 3.7256

PSA 33.12

MR 78.026

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.57157

PM7_Total_Energy_ev -2771.28928

PM7_Electronic_Energy_ev -19192.9391

PM7_Dipole_Debye 3.24465

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.664

PM7_LUMO_Energy_ev -0.884

PM7_COSMO_Area_square_ang 273

PM7_COSMO_Volue_cubic_ang 313

PM7_Electron_Affinity_ev 0.884

PM7_Ionization_Energy_ev 8.664

PM7_Energy_Gap_ev 7.78

PM7_Global_Hardness_ev 3.89

PM7_Global_Softness_ev 0.2570694087403599

PM7_Chemical_Potential_ev -4.774

PM7_Electronigativity_ev 4.774

PM7_Back_Donation_Energy_ev -0.9725

PM7_Electrophilicity_ev 2.9294442159383034

OPENEYE_Name 4-(2-phenylethyl)quinolin-8-ol

SMILES c1ccc(cc1)CCc2ccnc3c2cccc3O

Canonical_SMILES Oc1cccc2c1nccc2CCc1ccccc1

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

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

AuxInfo 1/0/N:1,2,3,4,6,7,5,8,16,17,9,10,12,13,11,15,14,18,19/E:(2,3)(5,6)/rA:34nCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;d9;s5;d6s7;s9d11;s11;d8s14;s12;s13s16;s10d14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s19;/rC:2.576,-5.5156,0;1.7113,-5.0133,0;3.4462,-5.023,0;;.8707,-.4993,0;1.7169,-4.0081,0;3.4518,-4.0178,0;0,1.0089,0;3.4805,-.0073,0;3.4848,1.0014,0;1.7371,0,0;2.5872,-3.5053,0;2.6039,-.5053,0;1.7414,1.0089,0;.8707,1.5185,0;2.5927,-2.5053,0;2.5983,-1.5053,0;2.6125,1.5125,0;.8707,2.5185,0;2.5732,-6.0156,0;1.2772,-5.2615,0;3.8775,-5.276,0;-.4326,-.2506,0;.8712,-.9993,0;1.2845,-3.757,0;3.887,-3.7715,0;-.4338,1.2576,0;3.9121,-.2597,0;3.9191,1.2491,0;2.0928,-2.5025,0;3.0927,-2.5081,0;3.0983,-1.5081,0;2.0983,-1.5025,0;.4377,2.7685,0;

Duplicates CHEMBL101161

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101161.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101161.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101161.sdf

Formula	C₁₇H₁₅NO
MW	249.31
InChIKey	UMKDWJDGPVAYGU-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	3.2
logP	3.7256
PSA	33.12
MR	78.026
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.57157
PM7_Total_Energy_ev	-2771.28928
PM7_Electronic_Energy_ev	-19192.9391
PM7_Dipole_Debye	3.24465
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.664
PM7_LUMO_Energy_ev	-0.884
PM7_COSMO_Area_square_ang	273
PM7_COSMO_Volue_cubic_ang	313
PM7_Electron_Affinity_ev	0.884
PM7_Ionization_Energy_ev	8.664
PM7_Energy_Gap_ev	7.78
PM7_Global_Hardness_ev	3.89
PM7_Global_Softness_ev	0.2570694087403599
PM7_Chemical_Potential_ev	-4.774
PM7_Electronigativity_ev	4.774
PM7_Back_Donation_Energy_ev	-0.9725
PM7_Electrophilicity_ev	2.9294442159383034
OPENEYE_Name	4-(2-phenylethyl)quinolin-8-ol
SMILES	c1ccc(cc1)CCc2ccnc3c2cccc3O
Canonical_SMILES	Oc1cccc2c1nccc2CCc1ccccc1
InChI	1/C17H15NO/c19-16-8-4-7-15-14(11-12-18-17(15)16)10-9-13-5-2-1-3-6-13/h1-8,11-12,19H,9-10H2
InChI_3D	1S/C17H15NO/c19-16-8-4-7-15-14(11-12-18-17(15)16)10-9-13-5-2-1-3-6-13/h1-8,11-12,19H,9-10H2
AuxInfo	1/0/N:1,2,3,4,6,7,5,8,16,17,9,10,12,13,11,15,14,18,19/E:(2,3)(5,6)/rA:34nCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;d9;s5;d6s7;s9d11;s11;d8s14;s12;s13s16;s10d14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s19;/rC:2.576,-5.5156,0;1.7113,-5.0133,0;3.4462,-5.023,0;;.8707,-.4993,0;1.7169,-4.0081,0;3.4518,-4.0178,0;0,1.0089,0;3.4805,-.0073,0;3.4848,1.0014,0;1.7371,0,0;2.5872,-3.5053,0;2.6039,-.5053,0;1.7414,1.0089,0;.8707,1.5185,0;2.5927,-2.5053,0;2.5983,-1.5053,0;2.6125,1.5125,0;.8707,2.5185,0;2.5732,-6.0156,0;1.2772,-5.2615,0;3.8775,-5.276,0;-.4326,-.2506,0;.8712,-.9993,0;1.2845,-3.757,0;3.887,-3.7715,0;-.4338,1.2576,0;3.9121,-.2597,0;3.9191,1.2491,0;2.0928,-2.5025,0;3.0927,-2.5081,0;3.0983,-1.5081,0;2.0983,-1.5025,0;.4377,2.7685,0;
Duplicates	CHEMBL101161
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101161.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101161.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101161.sdf