CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193129_p0 (2535593)

Formula C₁₆H₁₉ClN₂O

MW 290.79

InChIKey OSUFRGXKNGENED-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.12

logP 3.7636

PSA 36.36

MR 87.281

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.2793

PM7_Total_Energy_ev -3156.06537

PM7_Electronic_Energy_ev -23143.76539

PM7_Dipole_Debye 3.28975

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.568

PM7_LUMO_Energy_ev -1.035

PM7_COSMO_Area_square_ang 304.8

PM7_COSMO_Volue_cubic_ang 348.59

PM7_Electron_Affinity_ev 1.035

PM7_Ionization_Energy_ev 8.568

PM7_Energy_Gap_ev 7.533

PM7_Global_Hardness_ev 3.7665

PM7_Global_Softness_ev 0.265498473383778

PM7_Chemical_Potential_ev -4.8015

PM7_Electronigativity_ev 4.8015

PM7_Back_Donation_Energy_ev -0.941625

PM7_Electrophilicity_ev 3.0604543010752687

OPENEYE_Name 5-chloro-7-[(4-methyl-1-piperidyl)methyl]quinolin-8-ol

SMILES c1cc2c(c(c(cc2Cl)CN3CCC(CC3)C)O)nc1

Canonical_SMILES CC1CCN(CC1)Cc1cc(Cl)c2c(c1O)nccc2

InChI 1/C16H19ClN2O/c1-11-4-7-19(8-5-11)10-12-9-14(17)13-3-2-6-18-15(13)16(12)20/h2-3,6,9,11,20H,4-5,7-8,10H2,1H3

InChI_3D 1S/C16H19ClN2O/c1-11-4-7-19(8-5-11)10-12-9-14(17)13-3-2-6-18-15(13)16(12)20/h2-3,6,9,11,20H,4-5,7-8,10H2,1H3

AuxInfo 1/0/N:15,1,2,10,11,4,12,13,3,16,14,6,5,9,7,8,20,17,18,19/E:(4,5)(7,8)/rA:39nCCCCCCCCCCCCCCCCNNOClHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s5;s6d7;s3d5;;;s10;s11;s10s11;s14;s6;d4s7;s12s13s16;s8;s9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s19;/rC:3.4805,-.0073,0;2.6039,-.5053,0;;3.4848,1.0014,0;1.7371,0,0;0,1.0089,0;1.7414,1.0089,0;.8707,1.5185,0;.8707,-.4993,0;-2.6159,3.5089,0;-3.479,2.0038,0;-1.7439,3.0089,0;-2.607,1.5038,0;-3.479,3.0038,0;-5.2018,2.6965,0;-.8675,1.5063,0;2.6125,1.5125,0;-1.735,2.0038,0;.8707,2.5185,0;.8718,-1.4993,0;3.9121,-.2597,0;2.6011,-1.0053,0;-.4326,-.2506,0;3.9191,1.2491,0;-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;-3.6519,3.473,0;-5.114,2.2043,0;-5.2896,3.1887,0;-5.6941,2.6087,0;-1.1162,1.0726,0;-.6188,1.9401,0;.4377,2.7685,0;

Duplicates CHEMBL5193129_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193129_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193129_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193129_p0.sdf

Formula	C₁₆H₁₉ClN₂O
MW	290.79
InChIKey	OSUFRGXKNGENED-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.12
logP	3.7636
PSA	36.36
MR	87.281
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.2793
PM7_Total_Energy_ev	-3156.06537
PM7_Electronic_Energy_ev	-23143.76539
PM7_Dipole_Debye	3.28975
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.568
PM7_LUMO_Energy_ev	-1.035
PM7_COSMO_Area_square_ang	304.8
PM7_COSMO_Volue_cubic_ang	348.59
PM7_Electron_Affinity_ev	1.035
PM7_Ionization_Energy_ev	8.568
PM7_Energy_Gap_ev	7.533
PM7_Global_Hardness_ev	3.7665
PM7_Global_Softness_ev	0.265498473383778
PM7_Chemical_Potential_ev	-4.8015
PM7_Electronigativity_ev	4.8015
PM7_Back_Donation_Energy_ev	-0.941625
PM7_Electrophilicity_ev	3.0604543010752687
OPENEYE_Name	5-chloro-7-[(4-methyl-1-piperidyl)methyl]quinolin-8-ol
SMILES	c1cc2c(c(c(cc2Cl)CN3CCC(CC3)C)O)nc1
Canonical_SMILES	CC1CCN(CC1)Cc1cc(Cl)c2c(c1O)nccc2
InChI	1/C16H19ClN2O/c1-11-4-7-19(8-5-11)10-12-9-14(17)13-3-2-6-18-15(13)16(12)20/h2-3,6,9,11,20H,4-5,7-8,10H2,1H3
InChI_3D	1S/C16H19ClN2O/c1-11-4-7-19(8-5-11)10-12-9-14(17)13-3-2-6-18-15(13)16(12)20/h2-3,6,9,11,20H,4-5,7-8,10H2,1H3
AuxInfo	1/0/N:15,1,2,10,11,4,12,13,3,16,14,6,5,9,7,8,20,17,18,19/E:(4,5)(7,8)/rA:39nCCCCCCCCCCCCCCCCNNOClHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s5;s6d7;s3d5;;;s10;s11;s10s11;s14;s6;d4s7;s12s13s16;s8;s9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s19;/rC:3.4805,-.0073,0;2.6039,-.5053,0;;3.4848,1.0014,0;1.7371,0,0;0,1.0089,0;1.7414,1.0089,0;.8707,1.5185,0;.8707,-.4993,0;-2.6159,3.5089,0;-3.479,2.0038,0;-1.7439,3.0089,0;-2.607,1.5038,0;-3.479,3.0038,0;-5.2018,2.6965,0;-.8675,1.5063,0;2.6125,1.5125,0;-1.735,2.0038,0;.8707,2.5185,0;.8718,-1.4993,0;3.9121,-.2597,0;2.6011,-1.0053,0;-.4326,-.2506,0;3.9191,1.2491,0;-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;-3.6519,3.473,0;-5.114,2.2043,0;-5.2896,3.1887,0;-5.6941,2.6087,0;-1.1162,1.0726,0;-.6188,1.9401,0;.4377,2.7685,0;
Duplicates	CHEMBL5193129_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193129_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193129_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193129_p0.sdf