CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194581_p7 (2537199)

Formula C₁₄H₁₇N₂O₂

MW 245.3

InChIKey AKUILKRKGZEPQD-QIWJAMPONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 1

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 0.51

logP 1.9247

PSA 46.79

MR 74.7047

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 122.70074

PM7_Total_Energy_ev -2904.55383

PM7_Electronic_Energy_ev -19997.00937

PM7_Dipole_Debye 7.98123

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.104

PM7_LUMO_Energy_ev -4.435

PM7_COSMO_Area_square_ang 266.14

PM7_COSMO_Volue_cubic_ang 296.8

PM7_Electron_Affinity_ev 4.435

PM7_Ionization_Energy_ev 12.104

PM7_Energy_Gap_ev 7.669

PM7_Global_Hardness_ev 3.8345

PM7_Global_Softness_ev 0.26079019428869477

PM7_Chemical_Potential_ev -8.2695

PM7_Electronigativity_ev 8.2695

PM7_Back_Donation_Energy_ev -0.958625

PM7_Electrophilicity_ev 8.917020504629026

OPENEYE_Name 5-(morpholin-4-ium-4-ylmethyl)quinolin-8-ol

SMILES c1cc2c(ccc(c2nc1)O)C[NH+]3CCOCC3

Canonical_SMILES Oc1ccc(c2c1nccc2)C[NH+]1CCOCC1

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/p+1/fC14H17N2O2/h16H/q+1

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/p+1

AuxInfo 1/1/N:1,2,3,4,5,10,11,12,13,14,7,6,9,8,15,16,18,17/E:(6,7)(8,9)/F:m/E:m/rA:35nCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHH/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;s16;/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;1.2203,-4.1873,0;-.111,-3.0748,0;.5757,-4.9587,0;-.7556,-3.8461,0;.8718,-1.4993,0;2.6125,1.5125,0;.8736,-3.2493,0;-.4155,-4.792,0;.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;1.6523,-3.9356,0;1.5429,-4.5694,0;-.5443,-2.8253,0;.0599,-2.6049,0;1.0098,-5.2069,0;.4075,-5.4295,0;-1.1891,-4.0953,0;-1.077,-3.4631,0;1.3718,-1.4988,0;.3718,-1.4998,0;.4377,2.7685,0;1.3658,-3.161,0;

Duplicates CHEMBL5194581_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194581_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194581_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194581_p7.sdf

Formula	C₁₄H₁₇N₂O₂
MW	245.3
InChIKey	AKUILKRKGZEPQD-QIWJAMPONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	1
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	0.51
logP	1.9247
PSA	46.79
MR	74.7047
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	122.70074
PM7_Total_Energy_ev	-2904.55383
PM7_Electronic_Energy_ev	-19997.00937
PM7_Dipole_Debye	7.98123
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.104
PM7_LUMO_Energy_ev	-4.435
PM7_COSMO_Area_square_ang	266.14
PM7_COSMO_Volue_cubic_ang	296.8
PM7_Electron_Affinity_ev	4.435
PM7_Ionization_Energy_ev	12.104
PM7_Energy_Gap_ev	7.669
PM7_Global_Hardness_ev	3.8345
PM7_Global_Softness_ev	0.26079019428869477
PM7_Chemical_Potential_ev	-8.2695
PM7_Electronigativity_ev	8.2695
PM7_Back_Donation_Energy_ev	-0.958625
PM7_Electrophilicity_ev	8.917020504629026
OPENEYE_Name	5-(morpholin-4-ium-4-ylmethyl)quinolin-8-ol
SMILES	c1cc2c(ccc(c2nc1)O)C[NH+]3CCOCC3
Canonical_SMILES	Oc1ccc(c2c1nccc2)C[NH+]1CCOCC1
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/p+1/fC14H17N2O2/h16H/q+1
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/p+1
AuxInfo	1/1/N:1,2,3,4,5,10,11,12,13,14,7,6,9,8,15,16,18,17/E:(6,7)(8,9)/F:m/E:m/rA:35nCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHH/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;s16;/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;1.2203,-4.1873,0;-.111,-3.0748,0;.5757,-4.9587,0;-.7556,-3.8461,0;.8718,-1.4993,0;2.6125,1.5125,0;.8736,-3.2493,0;-.4155,-4.792,0;.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;1.6523,-3.9356,0;1.5429,-4.5694,0;-.5443,-2.8253,0;.0599,-2.6049,0;1.0098,-5.2069,0;.4075,-5.4295,0;-1.1891,-4.0953,0;-1.077,-3.4631,0;1.3718,-1.4988,0;.3718,-1.4998,0;.4377,2.7685,0;1.3658,-3.161,0;
Duplicates	CHEMBL5194581_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194581_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194581_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194581_p7.sdf