CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199283 (2542242)

Formula C₂₀H₁₈N₈

MW 370.42

InChIKey WFLWIIWVUALNFK-LQFNOIFHNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.96

logP 3.7051

PSA 86.34

MR 108.325

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 194.3913

PM7_Total_Energy_ev -4185.59825

PM7_Electronic_Energy_ev -34915.18173

PM7_Dipole_Debye 1.04498

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.332

PM7_LUMO_Energy_ev -1.251

PM7_COSMO_Area_square_ang 372.78

PM7_COSMO_Volue_cubic_ang 435.34

PM7_Electron_Affinity_ev 1.251

PM7_Ionization_Energy_ev 8.332

PM7_Energy_Gap_ev 7.081

PM7_Global_Hardness_ev 3.5405

PM7_Global_Softness_ev 0.2824459822059031

PM7_Chemical_Potential_ev -4.7915

PM7_Electronigativity_ev 4.7915

PM7_Back_Donation_Energy_ev -0.885125

PM7_Electrophilicity_ev 3.2422641222991104

OPENEYE_Name ~{N}-(1-ethylpyrazol-4-yl)-3-methyl-1-(6-quinolyl)pyrazolo[3,4-d]pyrimidin-6-amine

SMILES c1cc2cc(ccc2nc1)n3c4c(cnc(n4)Nc5cnn(c5)CC)c(n3)C

Canonical_SMILES CCn1ncc(c1)Nc1ncc2c(n1)n(nc2C)c1ccc2c(c1)cccn2

InChI 1/C20H18N8/c1-3-27-12-15(10-23-27)24-20-22-11-17-13(2)26-28(19(17)25-20)16-6-7-18-14(9-16)5-4-8-21-18/h4-12H,3H2,1-2H3,(H,22,24,25)/f/h24H

InChI_3D 1S/C20H18N8/c1-3-27-12-15(10-23-27)24-20-22-11-17-13(2)26-28(19(17)25-20)16-6-7-18-14(9-16)5-4-8-21-18/h4-12H,3H2,1-2H3,(H,22,24,25)

AuxInfo 1/1/N:19,18,20,1,2,4,3,6,5,8,7,9,15,10,14,13,11,12,16,17,21,22,23,28,25,24,26,27/F:m/rA:46nCCCCCCCCCCCCCCCCCCCCNNNNNNNNHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;;;;s2s5;d7;s3d10;s4d5;s8d9;s11;s11;;s15;;s19;d6s12;s7d17;d8;d15;d16s17;s9s20s23;s13s16s24;s14s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s28;/rC:3.4805,-.0073,0;2.6039,-.5053,0;.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;3.4848,1.0014,0;-2.2688,-2.669,0;1.4472,-2.8171,0;1.789,-4.3982,0;1.7371,0,0;-1.9539,-1.7139,0;1.7414,1.0089,0;;1.0419,-3.7312,0;-2.4586,-.8425,0;-.9691,-1.503,0;-.6069,-3.2008,0;-3.4532,-.7394,0;4.4849,-4.7042,0;3.5702,-4.3,0;2.6125,1.5125,0;-1.5904,-3.4114,0;2.4429,-2.914,0;-1.786,-.093,0;-.3018,-2.2478,0;2.6555,-3.8959,0;-.8653,-.5013,0;.0644,-3.942,0;3.9121,-.2597,0;2.6011,-1.0053,0;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;3.9191,1.2491,0;-2.7577,-2.7737,0;1.1952,-2.3853,0;1.7383,-4.8956,0;-3.5048,-1.2367,0;-3.4017,-.2421,0;-3.9506,-.6879,0;4.687,-4.2468,0;4.2828,-5.1615,0;4.9422,-4.9062,0;3.3681,-4.7574,0;3.7723,-3.8427,0;-.0887,-4.418,0;

Duplicates CHEMBL5199283

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199283.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199283.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199283.sdf

Formula	C₂₀H₁₈N₈
MW	370.42
InChIKey	WFLWIIWVUALNFK-LQFNOIFHNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.96
logP	3.7051
PSA	86.34
MR	108.325
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	194.3913
PM7_Total_Energy_ev	-4185.59825
PM7_Electronic_Energy_ev	-34915.18173
PM7_Dipole_Debye	1.04498
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.332
PM7_LUMO_Energy_ev	-1.251
PM7_COSMO_Area_square_ang	372.78
PM7_COSMO_Volue_cubic_ang	435.34
PM7_Electron_Affinity_ev	1.251
PM7_Ionization_Energy_ev	8.332
PM7_Energy_Gap_ev	7.081
PM7_Global_Hardness_ev	3.5405
PM7_Global_Softness_ev	0.2824459822059031
PM7_Chemical_Potential_ev	-4.7915
PM7_Electronigativity_ev	4.7915
PM7_Back_Donation_Energy_ev	-0.885125
PM7_Electrophilicity_ev	3.2422641222991104
OPENEYE_Name	~{N}-(1-ethylpyrazol-4-yl)-3-methyl-1-(6-quinolyl)pyrazolo[3,4-d]pyrimidin-6-amine
SMILES	c1cc2cc(ccc2nc1)n3c4c(cnc(n4)Nc5cnn(c5)CC)c(n3)C
Canonical_SMILES	CCn1ncc(c1)Nc1ncc2c(n1)n(nc2C)c1ccc2c(c1)cccn2
InChI	1/C20H18N8/c1-3-27-12-15(10-23-27)24-20-22-11-17-13(2)26-28(19(17)25-20)16-6-7-18-14(9-16)5-4-8-21-18/h4-12H,3H2,1-2H3,(H,22,24,25)/f/h24H
InChI_3D	1S/C20H18N8/c1-3-27-12-15(10-23-27)24-20-22-11-17-13(2)26-28(19(17)25-20)16-6-7-18-14(9-16)5-4-8-21-18/h4-12H,3H2,1-2H3,(H,22,24,25)
AuxInfo	1/1/N:19,18,20,1,2,4,3,6,5,8,7,9,15,10,14,13,11,12,16,17,21,22,23,28,25,24,26,27/F:m/rA:46nCCCCCCCCCCCCCCCCCCCCNNNNNNNNHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;;;;s2s5;d7;s3d10;s4d5;s8d9;s11;s11;;s15;;s19;d6s12;s7d17;d8;d15;d16s17;s9s20s23;s13s16s24;s14s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s28;/rC:3.4805,-.0073,0;2.6039,-.5053,0;.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;3.4848,1.0014,0;-2.2688,-2.669,0;1.4472,-2.8171,0;1.789,-4.3982,0;1.7371,0,0;-1.9539,-1.7139,0;1.7414,1.0089,0;;1.0419,-3.7312,0;-2.4586,-.8425,0;-.9691,-1.503,0;-.6069,-3.2008,0;-3.4532,-.7394,0;4.4849,-4.7042,0;3.5702,-4.3,0;2.6125,1.5125,0;-1.5904,-3.4114,0;2.4429,-2.914,0;-1.786,-.093,0;-.3018,-2.2478,0;2.6555,-3.8959,0;-.8653,-.5013,0;.0644,-3.942,0;3.9121,-.2597,0;2.6011,-1.0053,0;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;3.9191,1.2491,0;-2.7577,-2.7737,0;1.1952,-2.3853,0;1.7383,-4.8956,0;-3.5048,-1.2367,0;-3.4017,-.2421,0;-3.9506,-.6879,0;4.687,-4.2468,0;4.2828,-5.1615,0;4.9422,-4.9062,0;3.3681,-4.7574,0;3.7723,-3.8427,0;-.0887,-4.418,0;
Duplicates	CHEMBL5199283
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199283.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199283.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199283.sdf