CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198328_p0 (2541244)

Formula C₁₈H₂₄N₂O₂

MW 300.4

InChIKey QPMKGHCNJSRHSS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 48

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 2.41

logP 3.2566

PSA 45.59

MR 93.129

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.86889

PM7_Total_Energy_ev -3497.16158

PM7_Electronic_Energy_ev -27283.42827

PM7_Dipole_Debye 4.94562

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.322

PM7_LUMO_Energy_ev -0.724

PM7_COSMO_Area_square_ang 335.2

PM7_COSMO_Volue_cubic_ang 383.22

PM7_Electron_Affinity_ev 0.724

PM7_Ionization_Energy_ev 8.322

PM7_Energy_Gap_ev 7.598

PM7_Global_Hardness_ev 3.799

PM7_Global_Softness_ev 0.26322716504343247

PM7_Chemical_Potential_ev -4.523

PM7_Electronigativity_ev 4.523

PM7_Back_Donation_Energy_ev -0.94975

PM7_Electrophilicity_ev 2.6924886812319033

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

SMILES c1cc2c(cc(c(c2nc1)O)CN3CCC(CC3)C)COC

Canonical_SMILES COCc1cc(CN2CCC(CC2)C)c(c2c1cccn2)O

InChI 1/C18H24N2O2/c1-13-5-8-20(9-6-13)11-14-10-15(12-22-2)16-4-3-7-19-17(16)18(14)21/h3-4,7,10,13,21H,5-6,8-9,11-12H2,1-2H3

InChI_3D 1S/C18H24N2O2/c1-13-5-8-20(9-6-13)11-14-10-15(12-22-2)16-4-3-7-19-17(16)18(14)21/h3-4,7,10,13,21H,5-6,8-9,11-12H2,1-2H3

AuxInfo 1/0/N:15,16,1,2,10,11,4,12,13,3,17,18,14,7,6,5,8,9,19,20,21,22/E:(5,6)(8,9)/rA:46nCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3s5;s3;d5;d7s8;;;s10;s11;s10s11;s14;;s7;s6;d4s8;s12s13s17;s9;s16s18;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s21;/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;-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;.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;-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;-5.2896,3.1887,0;-5.114,2.2043,0;-5.6941,2.6087,0;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 CHEMBL5198328_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198328_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198328_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198328_p0.sdf

Formula	C₁₈H₂₄N₂O₂
MW	300.4
InChIKey	QPMKGHCNJSRHSS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	48
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	2.41
logP	3.2566
PSA	45.59
MR	93.129
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.86889
PM7_Total_Energy_ev	-3497.16158
PM7_Electronic_Energy_ev	-27283.42827
PM7_Dipole_Debye	4.94562
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.322
PM7_LUMO_Energy_ev	-0.724
PM7_COSMO_Area_square_ang	335.2
PM7_COSMO_Volue_cubic_ang	383.22
PM7_Electron_Affinity_ev	0.724
PM7_Ionization_Energy_ev	8.322
PM7_Energy_Gap_ev	7.598
PM7_Global_Hardness_ev	3.799
PM7_Global_Softness_ev	0.26322716504343247
PM7_Chemical_Potential_ev	-4.523
PM7_Electronigativity_ev	4.523
PM7_Back_Donation_Energy_ev	-0.94975
PM7_Electrophilicity_ev	2.6924886812319033
OPENEYE_Name	5-(methoxymethyl)-7-[(4-methyl-1-piperidyl)methyl]quinolin-8-ol
SMILES	c1cc2c(cc(c(c2nc1)O)CN3CCC(CC3)C)COC
Canonical_SMILES	COCc1cc(CN2CCC(CC2)C)c(c2c1cccn2)O
InChI	1/C18H24N2O2/c1-13-5-8-20(9-6-13)11-14-10-15(12-22-2)16-4-3-7-19-17(16)18(14)21/h3-4,7,10,13,21H,5-6,8-9,11-12H2,1-2H3
InChI_3D	1S/C18H24N2O2/c1-13-5-8-20(9-6-13)11-14-10-15(12-22-2)16-4-3-7-19-17(16)18(14)21/h3-4,7,10,13,21H,5-6,8-9,11-12H2,1-2H3
AuxInfo	1/0/N:15,16,1,2,10,11,4,12,13,3,17,18,14,7,6,5,8,9,19,20,21,22/E:(5,6)(8,9)/rA:46nCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3s5;s3;d5;d7s8;;;s10;s11;s10s11;s14;;s7;s6;d4s8;s12s13s17;s9;s16s18;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s21;/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;-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;.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;-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;-5.2896,3.1887,0;-5.114,2.2043,0;-5.6941,2.6087,0;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	CHEMBL5198328_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198328_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198328_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198328_p0.sdf