CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186037_p0 (2527857)

Formula C₁₇H₂₂N₂O₂

MW 286.37

InChIKey OKCHMQBXKMRHST-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 3

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 2.16

logP 3.0106

PSA 45.59

MR 88.322

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.37953

PM7_Total_Energy_ev -3347.09385

PM7_Electronic_Energy_ev -25222.35844

PM7_Dipole_Debye 4.09861

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.394

PM7_LUMO_Energy_ev -0.955

PM7_COSMO_Area_square_ang 320.89

PM7_COSMO_Volue_cubic_ang 360.7

PM7_Electron_Affinity_ev 0.955

PM7_Ionization_Energy_ev 8.394

PM7_Energy_Gap_ev 7.439

PM7_Global_Hardness_ev 3.7195

PM7_Global_Softness_ev 0.2688533405027557

PM7_Chemical_Potential_ev -4.6745

PM7_Electronigativity_ev 4.6745

PM7_Back_Donation_Energy_ev -0.929875

PM7_Electrophilicity_ev 2.937350483936013

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

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

Canonical_SMILES COCc1cc(CN2CCCCC2)c(c2c1cccn2)O

InChI 1/C17H22N2O2/c1-21-12-14-10-13(11-19-8-3-2-4-9-19)17(20)16-15(14)6-5-7-18-16/h5-7,10,20H,2-4,8-9,11-12H2,1H3

InChI_3D 1S/C17H22N2O2/c1-21-12-14-10-13(11-19-8-3-2-4-9-19)17(20)16-15(14)6-5-7-18-16/h5-7,10,20H,2-4,8-9,11-12H2,1H3

AuxInfo 1/0/N:15,10,11,12,1,2,4,13,14,3,16,17,7,6,5,8,9,18,19,20,21/E:(3,4)(8,9)/rA:43nCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3s5;s3;d5;d7s8;;s10;s10;s11;s12;;s7;s6;d4s8;s13s14s16;s9;s15s17;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;s20;/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;.8739,-3.4993,0;-.8675,1.5063,0;.8718,-1.4993,0;2.6125,1.5125,0;-1.735,2.0038,0;.8707,2.5185,0;.8728,-2.4993,0;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;1.3739,-3.4988,0;.3739,-3.4998,0;.8744,-3.9993,0;-1.1162,1.0726,0;-.6188,1.9401,0;1.3718,-1.4988,0;.3718,-1.4998,0;.4377,2.7685,0;

Duplicates CHEMBL5186037_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186037_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186037_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186037_p0.sdf

Formula	C₁₇H₂₂N₂O₂
MW	286.37
InChIKey	OKCHMQBXKMRHST-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	3
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	2.16
logP	3.0106
PSA	45.59
MR	88.322
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.37953
PM7_Total_Energy_ev	-3347.09385
PM7_Electronic_Energy_ev	-25222.35844
PM7_Dipole_Debye	4.09861
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.394
PM7_LUMO_Energy_ev	-0.955
PM7_COSMO_Area_square_ang	320.89
PM7_COSMO_Volue_cubic_ang	360.7
PM7_Electron_Affinity_ev	0.955
PM7_Ionization_Energy_ev	8.394
PM7_Energy_Gap_ev	7.439
PM7_Global_Hardness_ev	3.7195
PM7_Global_Softness_ev	0.2688533405027557
PM7_Chemical_Potential_ev	-4.6745
PM7_Electronigativity_ev	4.6745
PM7_Back_Donation_Energy_ev	-0.929875
PM7_Electrophilicity_ev	2.937350483936013
OPENEYE_Name	5-(methoxymethyl)-7-(1-piperidylmethyl)quinolin-8-ol
SMILES	c1cc2c(cc(c(c2nc1)O)CN3CCCCC3)COC
Canonical_SMILES	COCc1cc(CN2CCCCC2)c(c2c1cccn2)O
InChI	1/C17H22N2O2/c1-21-12-14-10-13(11-19-8-3-2-4-9-19)17(20)16-15(14)6-5-7-18-16/h5-7,10,20H,2-4,8-9,11-12H2,1H3
InChI_3D	1S/C17H22N2O2/c1-21-12-14-10-13(11-19-8-3-2-4-9-19)17(20)16-15(14)6-5-7-18-16/h5-7,10,20H,2-4,8-9,11-12H2,1H3
AuxInfo	1/0/N:15,10,11,12,1,2,4,13,14,3,16,17,7,6,5,8,9,18,19,20,21/E:(3,4)(8,9)/rA:43nCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3s5;s3;d5;d7s8;;s10;s10;s11;s12;;s7;s6;d4s8;s13s14s16;s9;s15s17;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;s20;/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;.8739,-3.4993,0;-.8675,1.5063,0;.8718,-1.4993,0;2.6125,1.5125,0;-1.735,2.0038,0;.8707,2.5185,0;.8728,-2.4993,0;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;1.3739,-3.4988,0;.3739,-3.4998,0;.8744,-3.9993,0;-1.1162,1.0726,0;-.6188,1.9401,0;1.3718,-1.4988,0;.3718,-1.4998,0;.4377,2.7685,0;
Duplicates	CHEMBL5186037_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186037_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186037_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186037_p0.sdf