CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194581_p0 (2537198)

Formula C₁₄H₁₆N₂O₂

MW 244.29

InChIKey AKUILKRKGZEPQD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 1

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 0.51

logP 1.7105

PSA 45.59

MR 73.742

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.66731

PM7_Total_Energy_ev -2897.33245

PM7_Electronic_Energy_ev -19609.39552

PM7_Dipole_Debye 3.09965

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.642

PM7_LUMO_Energy_ev -0.928

PM7_COSMO_Area_square_ang 262.35

PM7_COSMO_Volue_cubic_ang 292.22

PM7_Electron_Affinity_ev 0.928

PM7_Ionization_Energy_ev 8.642

PM7_Energy_Gap_ev 7.714

PM7_Global_Hardness_ev 3.857

PM7_Global_Softness_ev 0.25926886180969666

PM7_Chemical_Potential_ev -4.785

PM7_Electronigativity_ev 4.785

PM7_Back_Donation_Energy_ev -0.96425

PM7_Electrophilicity_ev 2.968139097744361

OPENEYE_Name 5-(morpholinomethyl)quinolin-8-ol

SMILES c1cc2c(ccc(c2nc1)O)CN3CCOCC3

Canonical_SMILES Oc1ccc(c2c1nccc2)CN1CCOCC1

InChI 1/C14H16N2O2/c17-13-4-3-11(10-16-6-8-18-9-7-16)12-2-1-5-15-14(12)13/h1-5,17H,6-10H2

InChI_3D 1S/C14H16N2O2/c17-13-4-3-11(10-16-6-8-18-9-7-16)12-2-1-5-15-14(12)13/h1-5,17H,6-10H2

AuxInfo 1/0/N:1,2,3,4,5,10,11,12,13,14,7,6,9,8,15,16,18,17/E:(6,7)(8,9)/rA:34nCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3d6;s6;s4d8;;;s10;s11;s7;d5s8;s10s11s14;s12s13;s9;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s18;/rC:3.4805,-.0073,0;2.6039,-.5053,0;;0,1.0089,0;3.4848,1.0014,0;1.7371,0,0;.8707,-.4993,0;1.7414,1.0089,0;.8707,1.5185,0;1.7409,-2.9959,0;.0059,-2.9977,0;1.7419,-4.0011,0;.0069,-4.0029,0;.8718,-1.4993,0;2.6125,1.5125,0;.8728,-2.4993,0;.875,-4.5097,0;.8707,2.5185,0;3.9121,-.2597,0;2.6011,-1.0053,0;-.4326,-.2506,0;-.4338,1.2576,0;3.9191,1.2491,0;1.9105,-2.5255,0;2.2334,-3.0817,0;-.4865,-3.0846,0;-.1647,-2.5277,0;2.2341,-3.9128,0;1.9153,-4.4701,0;-.1654,-4.4723,0;-.4854,-3.9157,0;1.3718,-1.4988,0;.3718,-1.4998,0;.4377,2.7685,0;

Duplicates CHEMBL5194581_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194581_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194581_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194581_p0.sdf

Formula	C₁₄H₁₆N₂O₂
MW	244.29
InChIKey	AKUILKRKGZEPQD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	1
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	0.51
logP	1.7105
PSA	45.59
MR	73.742
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.66731
PM7_Total_Energy_ev	-2897.33245
PM7_Electronic_Energy_ev	-19609.39552
PM7_Dipole_Debye	3.09965
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.642
PM7_LUMO_Energy_ev	-0.928
PM7_COSMO_Area_square_ang	262.35
PM7_COSMO_Volue_cubic_ang	292.22
PM7_Electron_Affinity_ev	0.928
PM7_Ionization_Energy_ev	8.642
PM7_Energy_Gap_ev	7.714
PM7_Global_Hardness_ev	3.857
PM7_Global_Softness_ev	0.25926886180969666
PM7_Chemical_Potential_ev	-4.785
PM7_Electronigativity_ev	4.785
PM7_Back_Donation_Energy_ev	-0.96425
PM7_Electrophilicity_ev	2.968139097744361
OPENEYE_Name	5-(morpholinomethyl)quinolin-8-ol
SMILES	c1cc2c(ccc(c2nc1)O)CN3CCOCC3
Canonical_SMILES	Oc1ccc(c2c1nccc2)CN1CCOCC1
InChI	1/C14H16N2O2/c17-13-4-3-11(10-16-6-8-18-9-7-16)12-2-1-5-15-14(12)13/h1-5,17H,6-10H2
InChI_3D	1S/C14H16N2O2/c17-13-4-3-11(10-16-6-8-18-9-7-16)12-2-1-5-15-14(12)13/h1-5,17H,6-10H2
AuxInfo	1/0/N:1,2,3,4,5,10,11,12,13,14,7,6,9,8,15,16,18,17/E:(6,7)(8,9)/rA:34nCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3d6;s6;s4d8;;;s10;s11;s7;d5s8;s10s11s14;s12s13;s9;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s18;/rC:3.4805,-.0073,0;2.6039,-.5053,0;;0,1.0089,0;3.4848,1.0014,0;1.7371,0,0;.8707,-.4993,0;1.7414,1.0089,0;.8707,1.5185,0;1.7409,-2.9959,0;.0059,-2.9977,0;1.7419,-4.0011,0;.0069,-4.0029,0;.8718,-1.4993,0;2.6125,1.5125,0;.8728,-2.4993,0;.875,-4.5097,0;.8707,2.5185,0;3.9121,-.2597,0;2.6011,-1.0053,0;-.4326,-.2506,0;-.4338,1.2576,0;3.9191,1.2491,0;1.9105,-2.5255,0;2.2334,-3.0817,0;-.4865,-3.0846,0;-.1647,-2.5277,0;2.2341,-3.9128,0;1.9153,-4.4701,0;-.1654,-4.4723,0;-.4854,-3.9157,0;1.3718,-1.4988,0;.3718,-1.4998,0;.4377,2.7685,0;
Duplicates	CHEMBL5194581_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194581_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194581_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194581_p0.sdf