CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190712_p7 (2532963)

Formula C₁₈H₂₀N₅O₂

MW 338.39

InChIKey SUJGTZVYOZUNHF-XXDXOYLUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.14

logP 0.8734

PSA 81.44

MR 96.6139

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 174.54623

PM7_Total_Energy_ev -3994.32996

PM7_Electronic_Energy_ev -30346.87274

PM7_Dipole_Debye 21.85087

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.75

PM7_LUMO_Energy_ev -4.257

PM7_COSMO_Area_square_ang 369.36

PM7_COSMO_Volue_cubic_ang 404.56

PM7_Electron_Affinity_ev 4.257

PM7_Ionization_Energy_ev 10.75

PM7_Energy_Gap_ev 6.493

PM7_Global_Hardness_ev 3.2465

PM7_Global_Softness_ev 0.30802402587401817

PM7_Chemical_Potential_ev -7.5035

PM7_Electronigativity_ev 7.5035

PM7_Back_Donation_Energy_ev -0.811625

PM7_Electrophilicity_ev 8.671263245033112

OPENEYE_Name dimethyl-[2-[[8-(pyrazine-2-carbonylamino)-6-quinolyl]oxy]ethyl]ammonium

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

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

InChI 1/C18H19N5O2/c1-23(2)8-9-25-14-10-13-4-3-5-21-17(13)15(11-14)22-18(24)16-12-19-6-7-20-16/h3-7,10-12H,8-9H2,1-2H3,(H,22,24)/p+1/fC18H20N5O2/h22-23H/q+1

InChI_3D 1S/C18H19N5O2/c1-23(2)8-9-25-14-10-13-4-3-5-21-17(13)15(11-14)22-18(24)16-12-19-6-7-20-16/h3-7,10-12H,8-9H2,1-2H3,(H,22,24)/p+1

AuxInfo 1/1/N:15,16,1,2,5,6,7,17,18,3,4,8,9,12,11,13,10,14,19,21,20,22,23,24,25/E:(1,2)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCNNNNN+OOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;d6;;s2d3;s9;s4d10;s3d4;s8;s13;;;;s17;s6d8;d5s10;s7d13;s11s14;s15s16s17;d14;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s22;s23;/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;.1391,-3.4998,0;-1.8609,-3.5027,0;-.8624,-2.5013,0;-.8638,-1.5013,0;-.8673,5.5185,0;2.6125,1.5125,0;.8764,4.5185,0;.8707,2.5185,0;-.8609,-3.5013,0;-.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;.1384,-2.9998,0;.1398,-3.9998,0;.6391,-3.4991,0;-1.8602,-4.0027,0;-1.8616,-3.0027,0;-2.3609,-3.5035,0;-.3624,-2.5005,0;-1.3624,-2.502,0;-1.3638,-1.502,0;-.3638,-1.5005,0;1.3037,2.7685,0;-.8602,-4.0013,0;

Duplicates CHEMBL5190712_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190712_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190712_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190712_p7.sdf

Formula	C₁₈H₂₀N₅O₂
MW	338.39
InChIKey	SUJGTZVYOZUNHF-XXDXOYLUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.14
logP	0.8734
PSA	81.44
MR	96.6139
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	174.54623
PM7_Total_Energy_ev	-3994.32996
PM7_Electronic_Energy_ev	-30346.87274
PM7_Dipole_Debye	21.85087
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.75
PM7_LUMO_Energy_ev	-4.257
PM7_COSMO_Area_square_ang	369.36
PM7_COSMO_Volue_cubic_ang	404.56
PM7_Electron_Affinity_ev	4.257
PM7_Ionization_Energy_ev	10.75
PM7_Energy_Gap_ev	6.493
PM7_Global_Hardness_ev	3.2465
PM7_Global_Softness_ev	0.30802402587401817
PM7_Chemical_Potential_ev	-7.5035
PM7_Electronigativity_ev	7.5035
PM7_Back_Donation_Energy_ev	-0.811625
PM7_Electrophilicity_ev	8.671263245033112
OPENEYE_Name	dimethyl-[2-[[8-(pyrazine-2-carbonylamino)-6-quinolyl]oxy]ethyl]ammonium
SMILES	c1cc2cc(cc(c2nc1)NC(=O)c3cnccn3)OCC[NH+](C)C
Canonical_SMILES	C[NH+](CCOc1cc(NC(=O)c2cnccn2)c2c(c1)cccn2)C
InChI	1/C18H19N5O2/c1-23(2)8-9-25-14-10-13-4-3-5-21-17(13)15(11-14)22-18(24)16-12-19-6-7-20-16/h3-7,10-12H,8-9H2,1-2H3,(H,22,24)/p+1/fC18H20N5O2/h22-23H/q+1
InChI_3D	1S/C18H19N5O2/c1-23(2)8-9-25-14-10-13-4-3-5-21-17(13)15(11-14)22-18(24)16-12-19-6-7-20-16/h3-7,10-12H,8-9H2,1-2H3,(H,22,24)/p+1
AuxInfo	1/1/N:15,16,1,2,5,6,7,17,18,3,4,8,9,12,11,13,10,14,19,21,20,22,23,24,25/E:(1,2)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCNNNNN+OOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;d6;;s2d3;s9;s4d10;s3d4;s8;s13;;;;s17;s6d8;d5s10;s7d13;s11s14;s15s16s17;d14;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s22;s23;/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;.1391,-3.4998,0;-1.8609,-3.5027,0;-.8624,-2.5013,0;-.8638,-1.5013,0;-.8673,5.5185,0;2.6125,1.5125,0;.8764,4.5185,0;.8707,2.5185,0;-.8609,-3.5013,0;-.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;.1384,-2.9998,0;.1398,-3.9998,0;.6391,-3.4991,0;-1.8602,-4.0027,0;-1.8616,-3.0027,0;-2.3609,-3.5035,0;-.3624,-2.5005,0;-1.3624,-2.502,0;-1.3638,-1.502,0;-.3638,-1.5005,0;1.3037,2.7685,0;-.8602,-4.0013,0;
Duplicates	CHEMBL5190712_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190712_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190712_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190712_p7.sdf