CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186037_p7 (2527858)

Formula C₁₇H₂₃N₂O₂

MW 287.38

InChIKey OKCHMQBXKMRHST-VASKHEEENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.16

logP 3.2248

PSA 46.79

MR 89.2847

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 93.21819

PM7_Total_Energy_ev -3354.90663

PM7_Electronic_Energy_ev -25783.37005

PM7_Dipole_Debye 7.4665

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.833

PM7_LUMO_Energy_ev -4.086

PM7_COSMO_Area_square_ang 317.86

PM7_COSMO_Volue_cubic_ang 360.83

PM7_Electron_Affinity_ev 4.086

PM7_Ionization_Energy_ev 11.833

PM7_Energy_Gap_ev 7.747

PM7_Global_Hardness_ev 3.8735

PM7_Global_Softness_ev 0.258164450755131

PM7_Chemical_Potential_ev -7.9595

PM7_Electronigativity_ev 7.9595

PM7_Back_Donation_Energy_ev -0.968375

PM7_Electrophilicity_ev 8.177828869239706

OPENEYE_Name 5-(methoxymethyl)-7-(piperidin-1-ium-1-ylmethyl)quinolin-8-ol

SMILES c1cc2c(cc(c(c2nc1)O)C[NH+]3CCCCC3)COC

Canonical_SMILES COCc1cc(C[NH+]2CCCCC2)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/p+1/fC17H23N2O2/h19H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHH/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;s19;/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;-3.0751,4.2653,0;-2.0896,4.0955,0;-3.7194,3.5005,0;-1.7449,3.1513,0;-3.3746,2.5562,0;.8739,-3.4993,0;-.8675,1.5063,0;.8718,-1.4993,0;2.6125,1.5125,0;-2.3856,2.3768,0;.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;-3.5081,4.5153,0;-2.905,4.7355,0;-2.0911,4.5955,0;-1.5974,4.1833,0;-4.1524,3.2505,0;-4.0404,3.8838,0;-1.3126,3.4025,0;-1.4216,2.7698,0;-3.3761,2.0562,0;-3.8671,2.4699,0;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;-2.5571,1.9072,0;

Duplicates CHEMBL5186037_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186037_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186037_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186037_p7.sdf

Formula	C₁₇H₂₃N₂O₂
MW	287.38
InChIKey	OKCHMQBXKMRHST-VASKHEEENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.16
logP	3.2248
PSA	46.79
MR	89.2847
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	93.21819
PM7_Total_Energy_ev	-3354.90663
PM7_Electronic_Energy_ev	-25783.37005
PM7_Dipole_Debye	7.4665
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.833
PM7_LUMO_Energy_ev	-4.086
PM7_COSMO_Area_square_ang	317.86
PM7_COSMO_Volue_cubic_ang	360.83
PM7_Electron_Affinity_ev	4.086
PM7_Ionization_Energy_ev	11.833
PM7_Energy_Gap_ev	7.747
PM7_Global_Hardness_ev	3.8735
PM7_Global_Softness_ev	0.258164450755131
PM7_Chemical_Potential_ev	-7.9595
PM7_Electronigativity_ev	7.9595
PM7_Back_Donation_Energy_ev	-0.968375
PM7_Electrophilicity_ev	8.177828869239706
OPENEYE_Name	5-(methoxymethyl)-7-(piperidin-1-ium-1-ylmethyl)quinolin-8-ol
SMILES	c1cc2c(cc(c(c2nc1)O)C[NH+]3CCCCC3)COC
Canonical_SMILES	COCc1cc(C[NH+]2CCCCC2)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/p+1/fC17H23N2O2/h19H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHH/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;s19;/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;-3.0751,4.2653,0;-2.0896,4.0955,0;-3.7194,3.5005,0;-1.7449,3.1513,0;-3.3746,2.5562,0;.8739,-3.4993,0;-.8675,1.5063,0;.8718,-1.4993,0;2.6125,1.5125,0;-2.3856,2.3768,0;.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;-3.5081,4.5153,0;-2.905,4.7355,0;-2.0911,4.5955,0;-1.5974,4.1833,0;-4.1524,3.2505,0;-4.0404,3.8838,0;-1.3126,3.4025,0;-1.4216,2.7698,0;-3.3761,2.0562,0;-3.8671,2.4699,0;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;-2.5571,1.9072,0;
Duplicates	CHEMBL5186037_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186037_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186037_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186037_p7.sdf