CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195038_p0 (2537700)

Formula C₁₉H₂₆N₂O₂

MW 314.43

InChIKey NJBQPQIZVYXGCG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.05

logP 3.7908

PSA 45.59

MR 97.936

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.58652

PM7_Total_Energy_ev -3647.10185

PM7_Electronic_Energy_ev -28872.87784

PM7_Dipole_Debye 4.22233

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.38

PM7_LUMO_Energy_ev -0.932

PM7_COSMO_Area_square_ang 360.75

PM7_COSMO_Volue_cubic_ang 403.44

PM7_Electron_Affinity_ev 0.932

PM7_Ionization_Energy_ev 8.38

PM7_Energy_Gap_ev 7.448

PM7_Global_Hardness_ev 3.724

PM7_Global_Softness_ev 0.26852846401718583

PM7_Chemical_Potential_ev -4.656

PM7_Electronigativity_ev 4.656

PM7_Back_Donation_Energy_ev -0.931

PM7_Electrophilicity_ev 2.910625134264232

OPENEYE_Name 7-(1-piperidylmethyl)-5-(propoxymethyl)quinolin-8-ol

SMILES c1cc2c(cc(c(c2nc1)O)CN3CCCCC3)COCCC

Canonical_SMILES CCCOCc1cc(CN2CCCCC2)c(c2c1cccn2)O

InChI 1/C19H26N2O2/c1-2-11-23-14-16-12-15(13-21-9-4-3-5-10-21)19(22)18-17(16)7-6-8-20-18/h6-8,12,22H,2-5,9-11,13-14H2,1H3

InChI_3D 1S/C19H26N2O2/c1-2-11-23-14-16-12-15(13-21-9-4-3-5-10-21)19(22)18-17(16)7-6-8-20-18/h6-8,12,22H,2-5,9-11,13-14H2,1H3

AuxInfo 1/0/N:15,18,10,11,12,1,2,4,13,14,19,3,16,17,7,6,5,8,9,20,21,22,23/E:(4,5)(9,10)/rA:49nCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3s5;s3;d5;d7s8;;s10;s10;s11;s12;;s7;s6;s15;s18;d4s8;s13s14s16;s9;s17s19;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;/rC:3.4805,-.0073,0;2.6039,-.5053,0;;3.4848,1.0014,0;1.7371,0,0;.8707,-.4993,0;0,1.0089,0;1.7414,1.0089,0;.8707,1.5185,0;-3.479,3.0038,0;-2.6159,3.5089,0;-3.479,2.0038,0;-1.7439,3.0089,0;-2.607,1.5038,0;-3.1282,-1.5036,0;-.8675,1.5063,0;.8718,-1.4993,0;-2.1282,-1.5025,0;-1.1282,-1.5014,0;2.6125,1.5125,0;-1.735,2.0038,0;.8707,2.5185,0;-.1282,-1.5004,0;3.9121,-.2597,0;2.6011,-1.0053,0;-.4326,-.2506,0;3.9191,1.2491,0;-3.9713,2.916,0;-3.6519,3.473,0;-2.9392,3.8903,0;-2.296,3.8932,0;-3.649,1.5336,0;-3.9715,2.0901,0;-1.5752,3.4796,0;-1.2509,2.9254,0;-2.2859,1.1204,0;-2.928,1.1204,0;-3.1288,-1.0036,0;-3.1277,-2.0036,0;-3.6282,-1.5041,0;-1.1162,1.0726,0;-.6188,1.9401,0;.8723,-1.9993,0;1.3718,-1.4988,0;-2.1277,-2.0025,0;-2.1288,-1.0025,0;-1.1277,-2.0014,0;-1.1288,-1.0014,0;.4377,2.7685,0;

Duplicates CHEMBL5195038_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195038_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195038_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195038_p0.sdf

Formula	C₁₉H₂₆N₂O₂
MW	314.43
InChIKey	NJBQPQIZVYXGCG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.05
logP	3.7908
PSA	45.59
MR	97.936
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.58652
PM7_Total_Energy_ev	-3647.10185
PM7_Electronic_Energy_ev	-28872.87784
PM7_Dipole_Debye	4.22233
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.38
PM7_LUMO_Energy_ev	-0.932
PM7_COSMO_Area_square_ang	360.75
PM7_COSMO_Volue_cubic_ang	403.44
PM7_Electron_Affinity_ev	0.932
PM7_Ionization_Energy_ev	8.38
PM7_Energy_Gap_ev	7.448
PM7_Global_Hardness_ev	3.724
PM7_Global_Softness_ev	0.26852846401718583
PM7_Chemical_Potential_ev	-4.656
PM7_Electronigativity_ev	4.656
PM7_Back_Donation_Energy_ev	-0.931
PM7_Electrophilicity_ev	2.910625134264232
OPENEYE_Name	7-(1-piperidylmethyl)-5-(propoxymethyl)quinolin-8-ol
SMILES	c1cc2c(cc(c(c2nc1)O)CN3CCCCC3)COCCC
Canonical_SMILES	CCCOCc1cc(CN2CCCCC2)c(c2c1cccn2)O
InChI	1/C19H26N2O2/c1-2-11-23-14-16-12-15(13-21-9-4-3-5-10-21)19(22)18-17(16)7-6-8-20-18/h6-8,12,22H,2-5,9-11,13-14H2,1H3
InChI_3D	1S/C19H26N2O2/c1-2-11-23-14-16-12-15(13-21-9-4-3-5-10-21)19(22)18-17(16)7-6-8-20-18/h6-8,12,22H,2-5,9-11,13-14H2,1H3
AuxInfo	1/0/N:15,18,10,11,12,1,2,4,13,14,19,3,16,17,7,6,5,8,9,20,21,22,23/E:(4,5)(9,10)/rA:49nCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3s5;s3;d5;d7s8;;s10;s10;s11;s12;;s7;s6;s15;s18;d4s8;s13s14s16;s9;s17s19;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;/rC:3.4805,-.0073,0;2.6039,-.5053,0;;3.4848,1.0014,0;1.7371,0,0;.8707,-.4993,0;0,1.0089,0;1.7414,1.0089,0;.8707,1.5185,0;-3.479,3.0038,0;-2.6159,3.5089,0;-3.479,2.0038,0;-1.7439,3.0089,0;-2.607,1.5038,0;-3.1282,-1.5036,0;-.8675,1.5063,0;.8718,-1.4993,0;-2.1282,-1.5025,0;-1.1282,-1.5014,0;2.6125,1.5125,0;-1.735,2.0038,0;.8707,2.5185,0;-.1282,-1.5004,0;3.9121,-.2597,0;2.6011,-1.0053,0;-.4326,-.2506,0;3.9191,1.2491,0;-3.9713,2.916,0;-3.6519,3.473,0;-2.9392,3.8903,0;-2.296,3.8932,0;-3.649,1.5336,0;-3.9715,2.0901,0;-1.5752,3.4796,0;-1.2509,2.9254,0;-2.2859,1.1204,0;-2.928,1.1204,0;-3.1288,-1.0036,0;-3.1277,-2.0036,0;-3.6282,-1.5041,0;-1.1162,1.0726,0;-.6188,1.9401,0;.8723,-1.9993,0;1.3718,-1.4988,0;-2.1277,-2.0025,0;-2.1288,-1.0025,0;-1.1277,-2.0014,0;-1.1288,-1.0014,0;.4377,2.7685,0;
Duplicates	CHEMBL5195038_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195038_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195038_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195038_p0.sdf