CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188027 (2529967)

Formula C₁₈H₁₆N₆O

MW 332.36

InChIKey DAQQIUNLTUJQKB-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.43

logP 2.65626

PSA 105.7

MR 94.9037

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 88.42507

PM7_Total_Energy_ev -3837.77029

PM7_Electronic_Energy_ev -29476.69779

PM7_Dipole_Debye 6.71622

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.597

PM7_LUMO_Energy_ev -1.26

PM7_COSMO_Area_square_ang 350.81

PM7_COSMO_Volue_cubic_ang 400.36

PM7_Electron_Affinity_ev 1.26

PM7_Ionization_Energy_ev 9.597

PM7_Energy_Gap_ev 8.337

PM7_Global_Hardness_ev 4.1685

PM7_Global_Softness_ev 0.23989444644356483

PM7_Chemical_Potential_ev -5.4285

PM7_Electronigativity_ev 5.4285

PM7_Back_Donation_Energy_ev -1.042125

PM7_Electrophilicity_ev 3.5346782115869018

OPENEYE_Name (2~{S},4~{R})-1-acetyl-4-[(5-cyanopyrazin-2-yl)amino]-2-methyl-3,4-dihydro-2~{H}-quinoline-6-carbonitrile

SMILES C(#N)c1ccc2c(c1)C(CC(N2C(=O)C)C)Nc3cnc(cn3)C#N

Canonical_SMILES N#Cc1cnc(cn1)N[C@@H]1C[C@H](C)N(c2c1cc(C#N)cc2)C(=O)C

InChI 1/C18H16N6O/c1-11-5-16(23-18-10-21-14(8-20)9-22-18)15-6-13(7-19)3-4-17(15)24(11)12(2)25/h3-4,6,9-11,16H,5H2,1-2H3,(H,22,23)/f/h23H

InChI_3D 1S/C18H16N6O/c1-11-5-16(23-18-10-21-14(8-20)9-22-18)15-6-13(7-19)3-4-17(15)24(11)12(2)25/h3-4,6,9-11,16H,5H2,1-2H3,(H,22,23)/t11-,16+/m0/s1

AuxInfo 1/1/N:18,17,3,4,14,5,1,2,6,7,16,13,8,9,10,15,11,12,19,20,21,22,24,23,25/F:m/rA:41cCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHH/rB:;;d3;;;;s1s3d5;s2d6;s5;s4d10;s7;;;s10s14;s14;s13;s16;t1;t2;d7s9;s6d12;s11s13s16;s12s15;d13;s3;s4;s5;s6;s7;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s24;/rC:-.8653,-.5013,0;2.3405,-5.6122,0;0,1.0089,0;.8707,1.5185,0;.8707,-.4993,0;2.0405,-3.9012,0;4.0166,-3.5622,0;;2.6842,-4.6732,0;1.7371,0,0;1.7414,1.0089,0;3.373,-2.7903,0;2.6154,2.5125,0;3.4805,-.0073,0;2.6039,-.5053,0;3.4848,1.0014,0;3.4829,3.01,0;5.2067,.6889,0;-1.7306,-1.0025,0;1.9968,-6.5513,0;3.669,-4.4999,0;2.3818,-2.9559,0;2.6125,1.5125,0;3.7207,-1.8526,0;1.7508,3.015,0;-.4338,1.2576,0;.8707,2.0185,0;.8712,-.9993,0;1.5481,-3.9879,0;4.5094,-3.4776,0;3.9733,.077,0;3.6487,-.4782,0;2.2806,-.8867,0;3.6585,1.4703,0;3.2342,3.4437,0;3.7316,2.5762,0;3.9166,3.2587,0;5.296,1.1809,0;5.1174,.197,0;5.6986,.5997,0;4.2136,-1.7688,0;

Duplicates CHEMBL5188027

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188027.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188027.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188027.sdf

Formula	C₁₈H₁₆N₆O
MW	332.36
InChIKey	DAQQIUNLTUJQKB-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.43
logP	2.65626
PSA	105.7
MR	94.9037
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	88.42507
PM7_Total_Energy_ev	-3837.77029
PM7_Electronic_Energy_ev	-29476.69779
PM7_Dipole_Debye	6.71622
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.597
PM7_LUMO_Energy_ev	-1.26
PM7_COSMO_Area_square_ang	350.81
PM7_COSMO_Volue_cubic_ang	400.36
PM7_Electron_Affinity_ev	1.26
PM7_Ionization_Energy_ev	9.597
PM7_Energy_Gap_ev	8.337
PM7_Global_Hardness_ev	4.1685
PM7_Global_Softness_ev	0.23989444644356483
PM7_Chemical_Potential_ev	-5.4285
PM7_Electronigativity_ev	5.4285
PM7_Back_Donation_Energy_ev	-1.042125
PM7_Electrophilicity_ev	3.5346782115869018
OPENEYE_Name	(2~{S},4~{R})-1-acetyl-4-[(5-cyanopyrazin-2-yl)amino]-2-methyl-3,4-dihydro-2~{H}-quinoline-6-carbonitrile
SMILES	C(#N)c1ccc2c(c1)C(CC(N2C(=O)C)C)Nc3cnc(cn3)C#N
Canonical_SMILES	N#Cc1cnc(cn1)N[C@@H]1C[C@H](C)N(c2c1cc(C#N)cc2)C(=O)C
InChI	1/C18H16N6O/c1-11-5-16(23-18-10-21-14(8-20)9-22-18)15-6-13(7-19)3-4-17(15)24(11)12(2)25/h3-4,6,9-11,16H,5H2,1-2H3,(H,22,23)/f/h23H
InChI_3D	1S/C18H16N6O/c1-11-5-16(23-18-10-21-14(8-20)9-22-18)15-6-13(7-19)3-4-17(15)24(11)12(2)25/h3-4,6,9-11,16H,5H2,1-2H3,(H,22,23)/t11-,16+/m0/s1
AuxInfo	1/1/N:18,17,3,4,14,5,1,2,6,7,16,13,8,9,10,15,11,12,19,20,21,22,24,23,25/F:m/rA:41cCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHH/rB:;;d3;;;;s1s3d5;s2d6;s5;s4d10;s7;;;s10s14;s14;s13;s16;t1;t2;d7s9;s6d12;s11s13s16;s12s15;d13;s3;s4;s5;s6;s7;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s24;/rC:-.8653,-.5013,0;2.3405,-5.6122,0;0,1.0089,0;.8707,1.5185,0;.8707,-.4993,0;2.0405,-3.9012,0;4.0166,-3.5622,0;;2.6842,-4.6732,0;1.7371,0,0;1.7414,1.0089,0;3.373,-2.7903,0;2.6154,2.5125,0;3.4805,-.0073,0;2.6039,-.5053,0;3.4848,1.0014,0;3.4829,3.01,0;5.2067,.6889,0;-1.7306,-1.0025,0;1.9968,-6.5513,0;3.669,-4.4999,0;2.3818,-2.9559,0;2.6125,1.5125,0;3.7207,-1.8526,0;1.7508,3.015,0;-.4338,1.2576,0;.8707,2.0185,0;.8712,-.9993,0;1.5481,-3.9879,0;4.5094,-3.4776,0;3.9733,.077,0;3.6487,-.4782,0;2.2806,-.8867,0;3.6585,1.4703,0;3.2342,3.4437,0;3.7316,2.5762,0;3.9166,3.2587,0;5.296,1.1809,0;5.1174,.197,0;5.6986,.5997,0;4.2136,-1.7688,0;
Duplicates	CHEMBL5188027
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188027.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188027.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188027.sdf