CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190712_p0 (2532962)

Formula C₁₈H₁₉N₅O₂

MW 337.38

InChIKey SUJGTZVYOZUNHF-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.14

logP 2.2905

PSA 80.24

MR 95.3562

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.93217

PM7_Total_Energy_ev -3987.36697

PM7_Electronic_Energy_ev -29938.00452

PM7_Dipole_Debye 2.60291

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.497

PM7_LUMO_Energy_ev -1.489

PM7_COSMO_Area_square_ang 367.12

PM7_COSMO_Volue_cubic_ang 400.1

PM7_Electron_Affinity_ev 1.489

PM7_Ionization_Energy_ev 8.497

PM7_Energy_Gap_ev 7.008

PM7_Global_Hardness_ev 3.504

PM7_Global_Softness_ev 0.2853881278538813

PM7_Chemical_Potential_ev -4.993

PM7_Electronigativity_ev 4.993

PM7_Back_Donation_Energy_ev -0.876

PM7_Electrophilicity_ev 3.5573700057077624

OPENEYE_Name ~{N}-[6-[2-(dimethylamino)ethoxy]-8-quinolyl]pyrazine-2-carboxamide

SMILES c1cc2cc(cc(c2nc1)NC(=O)c3cnccn3)OCCN(C)C

Canonical_SMILES CN(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)/f/h22H

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)

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:44nCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHH/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;/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;-3.467,1.9949,0;-4.3309,.4936,0;-2.5988,.4962,0;-1.732,-.0025,0;-.8673,5.5185,0;2.6125,1.5125,0;.8764,4.5185,0;.8707,2.5185,0;-3.4656,.9949,0;-.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;-2.967,1.9957,0;-3.967,1.9942,0;-3.4678,2.4949,0;-4.5815,.9263,0;-4.0802,.061,0;-4.7635,.243,0;-2.3494,.9296,0;-2.8482,.0628,0;-1.9814,-.4359,0;-1.4827,.4308,0;1.3037,2.7685,0;

Duplicates CHEMBL5190712_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190712_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190712_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190712_p0.sdf

Formula	C₁₈H₁₉N₅O₂
MW	337.38
InChIKey	SUJGTZVYOZUNHF-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.14
logP	2.2905
PSA	80.24
MR	95.3562
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.93217
PM7_Total_Energy_ev	-3987.36697
PM7_Electronic_Energy_ev	-29938.00452
PM7_Dipole_Debye	2.60291
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.497
PM7_LUMO_Energy_ev	-1.489
PM7_COSMO_Area_square_ang	367.12
PM7_COSMO_Volue_cubic_ang	400.1
PM7_Electron_Affinity_ev	1.489
PM7_Ionization_Energy_ev	8.497
PM7_Energy_Gap_ev	7.008
PM7_Global_Hardness_ev	3.504
PM7_Global_Softness_ev	0.2853881278538813
PM7_Chemical_Potential_ev	-4.993
PM7_Electronigativity_ev	4.993
PM7_Back_Donation_Energy_ev	-0.876
PM7_Electrophilicity_ev	3.5573700057077624
OPENEYE_Name	~{N}-[6-[2-(dimethylamino)ethoxy]-8-quinolyl]pyrazine-2-carboxamide
SMILES	c1cc2cc(cc(c2nc1)NC(=O)c3cnccn3)OCCN(C)C
Canonical_SMILES	CN(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)/f/h22H
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)
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:44nCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHH/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;/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;-3.467,1.9949,0;-4.3309,.4936,0;-2.5988,.4962,0;-1.732,-.0025,0;-.8673,5.5185,0;2.6125,1.5125,0;.8764,4.5185,0;.8707,2.5185,0;-3.4656,.9949,0;-.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;-2.967,1.9957,0;-3.967,1.9942,0;-3.4678,2.4949,0;-4.5815,.9263,0;-4.0802,.061,0;-4.7635,.243,0;-2.3494,.9296,0;-2.8482,.0628,0;-1.9814,-.4359,0;-1.4827,.4308,0;1.3037,2.7685,0;
Duplicates	CHEMBL5190712_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190712_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190712_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190712_p0.sdf