CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186329 (2528174)

Formula C₁₇H₂₀N₂O₂

MW 284.36

InChIKey WRWIQHOJQHXQJB-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.81

logP 3.5278

PSA 62.22

MR 83.2687

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.54603

PM7_Total_Energy_ev -3321.6038

PM7_Electronic_Energy_ev -24383.02068

PM7_Dipole_Debye 3.6579

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.856

PM7_LUMO_Energy_ev -1.184

PM7_COSMO_Area_square_ang 308.64

PM7_COSMO_Volue_cubic_ang 349.46

PM7_Electron_Affinity_ev 1.184

PM7_Ionization_Energy_ev 8.856

PM7_Energy_Gap_ev 7.672

PM7_Global_Hardness_ev 3.836

PM7_Global_Softness_ev 0.26068821689259647

PM7_Chemical_Potential_ev -5.02

PM7_Electronigativity_ev 5.02

PM7_Back_Donation_Energy_ev -0.959

PM7_Electrophilicity_ev 3.2847236704900937

OPENEYE_Name ~{N}-[(8-hydroxy-7-quinolyl)methyl]cyclohexanecarboxamide

SMILES c1cc2ccc(c(c2nc1)O)CNC(=O)C3CCCCC3

Canonical_SMILES O=C(C1CCCCC1)NCc1ccc2c(c1O)nccc2

InChI 1/C17H20N2O2/c20-16-14(9-8-12-7-4-10-18-15(12)16)11-19-17(21)13-5-2-1-3-6-13/h4,7-10,13,20H,1-3,5-6,11H2,(H,19,21)/f/h19H

InChI_3D 1S/C17H20N2O2/c20-16-14(9-8-12-7-4-10-18-15(12)16)11-19-17(21)13-5-2-1-3-6-13/h4,7-10,13,20H,1-3,5-6,11H2,(H,19,21)

AuxInfo 1/1/N:11,12,13,1,14,15,2,3,4,5,17,6,16,7,8,9,10,18,19,21,20/E:(2,3)(5,6)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2s3;s4;d6;d7s8;;;s11;s11;s12;s13;s10s14s15;s7;d5s8;s10s17;d10;s9;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s19;s21;/rC:3.4805,-.0073,0;2.6039,-.5053,0;.8707,-.4993,0;;3.4848,1.0014,0;1.7371,0,0;0,1.0089,0;1.7414,1.0089,0;.8707,1.5185,0;-2.5995,1.5012,0;-6.0958,2.0129,0;-5.4514,1.2481,0;-5.7611,2.9552,0;-4.4624,1.4275,0;-4.7721,3.1347,0;-4.1177,2.3717,0;-.8675,1.5063,0;2.6125,1.5125,0;-1.735,2.0038,0;-2.5966,.5012,0;.8707,2.5185,0;3.9121,-.2597,0;2.6011,-1.0053,0;.8712,-.9993,0;-.4326,-.2506,0;3.9191,1.2491,0;-6.5303,2.2603,0;-6.4157,1.6286,0;-5.8837,.9968,0;-5.2786,.7789,0;-5.7641,3.4552,0;-6.2541,3.0387,0;-4.4609,.9275,0;-3.9699,1.3412,0;-4.3413,3.3885,0;-4.9463,3.6033,0;-3.7989,2.7569,0;-1.1162,1.0726,0;-.6188,1.9401,0;-1.7365,2.5038,0;.4377,2.7685,0;

Duplicates CHEMBL5186329

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186329.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186329.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186329.sdf

Formula	C₁₇H₂₀N₂O₂
MW	284.36
InChIKey	WRWIQHOJQHXQJB-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.81
logP	3.5278
PSA	62.22
MR	83.2687
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.54603
PM7_Total_Energy_ev	-3321.6038
PM7_Electronic_Energy_ev	-24383.02068
PM7_Dipole_Debye	3.6579
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.856
PM7_LUMO_Energy_ev	-1.184
PM7_COSMO_Area_square_ang	308.64
PM7_COSMO_Volue_cubic_ang	349.46
PM7_Electron_Affinity_ev	1.184
PM7_Ionization_Energy_ev	8.856
PM7_Energy_Gap_ev	7.672
PM7_Global_Hardness_ev	3.836
PM7_Global_Softness_ev	0.26068821689259647
PM7_Chemical_Potential_ev	-5.02
PM7_Electronigativity_ev	5.02
PM7_Back_Donation_Energy_ev	-0.959
PM7_Electrophilicity_ev	3.2847236704900937
OPENEYE_Name	~{N}-[(8-hydroxy-7-quinolyl)methyl]cyclohexanecarboxamide
SMILES	c1cc2ccc(c(c2nc1)O)CNC(=O)C3CCCCC3
Canonical_SMILES	O=C(C1CCCCC1)NCc1ccc2c(c1O)nccc2
InChI	1/C17H20N2O2/c20-16-14(9-8-12-7-4-10-18-15(12)16)11-19-17(21)13-5-2-1-3-6-13/h4,7-10,13,20H,1-3,5-6,11H2,(H,19,21)/f/h19H
InChI_3D	1S/C17H20N2O2/c20-16-14(9-8-12-7-4-10-18-15(12)16)11-19-17(21)13-5-2-1-3-6-13/h4,7-10,13,20H,1-3,5-6,11H2,(H,19,21)
AuxInfo	1/1/N:11,12,13,1,14,15,2,3,4,5,17,6,16,7,8,9,10,18,19,21,20/E:(2,3)(5,6)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2s3;s4;d6;d7s8;;;s11;s11;s12;s13;s10s14s15;s7;d5s8;s10s17;d10;s9;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s19;s21;/rC:3.4805,-.0073,0;2.6039,-.5053,0;.8707,-.4993,0;;3.4848,1.0014,0;1.7371,0,0;0,1.0089,0;1.7414,1.0089,0;.8707,1.5185,0;-2.5995,1.5012,0;-6.0958,2.0129,0;-5.4514,1.2481,0;-5.7611,2.9552,0;-4.4624,1.4275,0;-4.7721,3.1347,0;-4.1177,2.3717,0;-.8675,1.5063,0;2.6125,1.5125,0;-1.735,2.0038,0;-2.5966,.5012,0;.8707,2.5185,0;3.9121,-.2597,0;2.6011,-1.0053,0;.8712,-.9993,0;-.4326,-.2506,0;3.9191,1.2491,0;-6.5303,2.2603,0;-6.4157,1.6286,0;-5.8837,.9968,0;-5.2786,.7789,0;-5.7641,3.4552,0;-6.2541,3.0387,0;-4.4609,.9275,0;-3.9699,1.3412,0;-4.3413,3.3885,0;-4.9463,3.6033,0;-3.7989,2.7569,0;-1.1162,1.0726,0;-.6188,1.9401,0;-1.7365,2.5038,0;.4377,2.7685,0;
Duplicates	CHEMBL5186329
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186329.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186329.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186329.sdf