CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193813_p7 (2536365)

Formula C₁₆H₁₆N₅O₂

MW 310.33

InChIKey GKUREZLQNRWCNT-CFWOJSKSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.26

logP 0.9708

PSA 104.64

MR 86.8113

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 181.98453

PM7_Total_Energy_ev -3694.53119

PM7_Electronic_Energy_ev -26449.48001

PM7_Dipole_Debye 23.44087

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.85

PM7_LUMO_Energy_ev -4.215

PM7_COSMO_Area_square_ang 332.7

PM7_COSMO_Volue_cubic_ang 356.18

PM7_Electron_Affinity_ev 4.215

PM7_Ionization_Energy_ev 10.85

PM7_Energy_Gap_ev 6.635

PM7_Global_Hardness_ev 3.3175

PM7_Global_Softness_ev 0.30143180105501133

PM7_Chemical_Potential_ev -7.5325

PM7_Electronigativity_ev 7.5325

PM7_Back_Donation_Energy_ev -0.829375

PM7_Electrophilicity_ev 8.551402599849284

OPENEYE_Name 2-[[8-(pyrazine-2-carbonylamino)-6-quinolyl]oxy]ethylammonium

SMILES c1cc2cc(cc(c2nc1)NC(=O)c3cnccn3)OCC[NH3+]

Canonical_SMILES [NH3+]CCOc1cc(NC(=O)c2cnccn2)c2c(c1)cccn2

InChI 1/C16H15N5O2/c17-3-7-23-12-8-11-2-1-4-20-15(11)13(9-12)21-16(22)14-10-18-5-6-19-14/h1-2,4-6,8-10H,3,7,17H2,(H,21,22)/p+1/fC16H16N5O2/h17,21H/q+1

InChI_3D 1S/C16H15N5O2/c17-3-7-23-12-8-11-2-1-4-20-15(11)13(9-12)21-16(22)14-10-18-5-6-19-14/h1-2,4-6,8-10H,3,7,17H2,(H,21,22)/p+1

AuxInfo 1/1/N:1,2,15,5,6,7,16,3,4,8,9,12,11,13,10,14,20,17,19,18,21,22,23/F:m/rA:39nCCCCCCCCCCCCCCCCNNNN+NOOHHHHHHHHHHHHHHHH/rB:d1;;;s1;;d6;;s2d3;s9;s4d10;s3d4;s8;s13;;s15;s6d8;d5s10;s7d13;s15;s11s14;d14;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s20;s20;s21;s20;/rC:3.4805,-.0073,0;2.6039,-.5053,0;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;-.0042,6.0234,0;.8677,5.5234,0;-.8672,4.5185,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;;.0047,4.0185,0;.0047,3.0185,0;-.8624,-2.5013,0;-.8638,-1.5013,0;-.8673,5.5185,0;2.6125,1.5125,0;.8764,4.5185,0;-.8609,-3.5013,0;.8707,2.5185,0;-.8614,2.5185,0;-.8653,-.5013,0;3.9121,-.2597,0;2.6011,-1.0053,0;.8712,-.9993,0;-.4338,1.2576,0;3.9191,1.2491,0;-.0063,6.5234,0;1.2993,5.7759,0;-1.2999,4.2679,0;-.3624,-2.5005,0;-1.3624,-2.502,0;-1.3638,-1.502,0;-.3638,-1.5005,0;-.3609,-3.5005,0;-1.3609,-3.502,0;1.3037,2.7685,0;-.8602,-4.0013,0;

Duplicates CHEMBL5193813_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193813_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193813_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193813_p7.sdf

Formula	C₁₆H₁₆N₅O₂
MW	310.33
InChIKey	GKUREZLQNRWCNT-CFWOJSKSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.26
logP	0.9708
PSA	104.64
MR	86.8113
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	181.98453
PM7_Total_Energy_ev	-3694.53119
PM7_Electronic_Energy_ev	-26449.48001
PM7_Dipole_Debye	23.44087
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.85
PM7_LUMO_Energy_ev	-4.215
PM7_COSMO_Area_square_ang	332.7
PM7_COSMO_Volue_cubic_ang	356.18
PM7_Electron_Affinity_ev	4.215
PM7_Ionization_Energy_ev	10.85
PM7_Energy_Gap_ev	6.635
PM7_Global_Hardness_ev	3.3175
PM7_Global_Softness_ev	0.30143180105501133
PM7_Chemical_Potential_ev	-7.5325
PM7_Electronigativity_ev	7.5325
PM7_Back_Donation_Energy_ev	-0.829375
PM7_Electrophilicity_ev	8.551402599849284
OPENEYE_Name	2-[[8-(pyrazine-2-carbonylamino)-6-quinolyl]oxy]ethylammonium
SMILES	c1cc2cc(cc(c2nc1)NC(=O)c3cnccn3)OCC[NH3+]
Canonical_SMILES	[NH3+]CCOc1cc(NC(=O)c2cnccn2)c2c(c1)cccn2
InChI	1/C16H15N5O2/c17-3-7-23-12-8-11-2-1-4-20-15(11)13(9-12)21-16(22)14-10-18-5-6-19-14/h1-2,4-6,8-10H,3,7,17H2,(H,21,22)/p+1/fC16H16N5O2/h17,21H/q+1
InChI_3D	1S/C16H15N5O2/c17-3-7-23-12-8-11-2-1-4-20-15(11)13(9-12)21-16(22)14-10-18-5-6-19-14/h1-2,4-6,8-10H,3,7,17H2,(H,21,22)/p+1
AuxInfo	1/1/N:1,2,15,5,6,7,16,3,4,8,9,12,11,13,10,14,20,17,19,18,21,22,23/F:m/rA:39nCCCCCCCCCCCCCCCCNNNN+NOOHHHHHHHHHHHHHHHH/rB:d1;;;s1;;d6;;s2d3;s9;s4d10;s3d4;s8;s13;;s15;s6d8;d5s10;s7d13;s15;s11s14;d14;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s20;s20;s21;s20;/rC:3.4805,-.0073,0;2.6039,-.5053,0;.8707,-.4993,0;0,1.0089,0;3.4848,1.0014,0;-.0042,6.0234,0;.8677,5.5234,0;-.8672,4.5185,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;;.0047,4.0185,0;.0047,3.0185,0;-.8624,-2.5013,0;-.8638,-1.5013,0;-.8673,5.5185,0;2.6125,1.5125,0;.8764,4.5185,0;-.8609,-3.5013,0;.8707,2.5185,0;-.8614,2.5185,0;-.8653,-.5013,0;3.9121,-.2597,0;2.6011,-1.0053,0;.8712,-.9993,0;-.4338,1.2576,0;3.9191,1.2491,0;-.0063,6.5234,0;1.2993,5.7759,0;-1.2999,4.2679,0;-.3624,-2.5005,0;-1.3624,-2.502,0;-1.3638,-1.502,0;-.3638,-1.5005,0;-.3609,-3.5005,0;-1.3609,-3.502,0;1.3037,2.7685,0;-.8602,-4.0013,0;
Duplicates	CHEMBL5193813_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193813_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193813_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193813_p7.sdf