CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08054 (7584)

Formula C₁₇H₁₆N₆

MW 304.35

InChIKey GEZALMMCQYDFML-DZQCGVKKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.69

logP 3.7858

PSA 82.51

MR 91.3404

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 122.26304

PM7_Total_Energy_ev -3419.71484

PM7_Electronic_Energy_ev -26028.93166

PM7_Dipole_Debye 2.88353

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.879

PM7_LUMO_Energy_ev -1.233

PM7_COSMO_Area_square_ang 320.77

PM7_COSMO_Volue_cubic_ang 358.18

PM7_Electron_Affinity_ev 1.233

PM7_Ionization_Energy_ev 8.879

PM7_Energy_Gap_ev 7.646

PM7_Global_Hardness_ev 3.823

PM7_Global_Softness_ev 0.26157467957101754

PM7_Chemical_Potential_ev -5.056

PM7_Electronigativity_ev 5.056

PM7_Back_Donation_Energy_ev -0.95575

PM7_Electrophilicity_ev 3.3433345540151715

OPENEYE_Name 1-isopropyl-3-(6-quinolyl)pyrazolo[3,4-d]pyrimidin-4-amine

SMILES c1cc2cc(ccc2nc1)c3c4c(ncnc4N)n(n3)C(C)C

Canonical_SMILES CC(n1nc(c2c1ncnc2N)c1ccc2c(c1)cccn2)C

InChI 1/C17H16N6/c1-10(2)23-17-14(16(18)20-9-21-17)15(22-23)12-5-6-13-11(8-12)4-3-7-19-13/h3-10H,1-2H3,(H2,18,20,21)/f/h18H2

InChI_3D 1S/C17H16N6/c1-10(2)23-17-14(16(18)20-9-21-17)15(22-23)12-5-6-13-11(8-12)4-3-7-19-13/h3-10H,1-2H3,(H2,18,20,21)

AuxInfo 1/1/N:15,16,1,2,3,4,6,5,7,17,8,10,11,9,12,14,13,23,18,20,19,21,22/E:(1,2)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;;s2s5;;s3d5;s4d8;s9s10;d9;s9;;;s15s16;d6s11;d7s13;s7d14;d12;s13s17s21;s14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s23;s23;/rC:3.4805,-.0073,0;2.6039,-.5053,0;0,1.0089,0;.8707,1.5185,0;.8707,-.4993,0;3.4848,1.0014,0;-2.238,-3.787,0;1.7371,0,0;-1.6179,-1.8789,0;;1.7414,1.0089,0;-1.5143,-.8772,0;-2.6027,-2.0897,0;-.9396,-2.6214,0;-4.2053,-2.1099,0;-3.9992,-.1205,0;-4.1022,-1.1152,0;2.6125,1.5125,0;-2.9066,-3.0424,0;-1.2545,-3.5764,0;-2.4347,-.4688,0;-3.1076,-1.2183,0;.0383,-2.4121,0;3.9121,-.2597,0;2.6011,-1.0053,0;-.4338,1.2576,0;.8707,2.0185,0;.8712,-.9993,0;3.9191,1.2491,0;-2.3925,-4.2625,0;-4.7026,-2.0584,0;-3.708,-2.1614,0;-4.2568,-2.6072,0;-3.5018,-.1721,0;-4.4965,-.069,0;-3.9477,.3768,0;-4.5996,-1.0637,0;.1921,-1.9363,0;.3734,-2.7831,0;

Duplicates DB08054

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08054.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08054.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08054.sdf

Formula	C₁₇H₁₆N₆
MW	304.35
InChIKey	GEZALMMCQYDFML-DZQCGVKKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.69
logP	3.7858
PSA	82.51
MR	91.3404
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	122.26304
PM7_Total_Energy_ev	-3419.71484
PM7_Electronic_Energy_ev	-26028.93166
PM7_Dipole_Debye	2.88353
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.879
PM7_LUMO_Energy_ev	-1.233
PM7_COSMO_Area_square_ang	320.77
PM7_COSMO_Volue_cubic_ang	358.18
PM7_Electron_Affinity_ev	1.233
PM7_Ionization_Energy_ev	8.879
PM7_Energy_Gap_ev	7.646
PM7_Global_Hardness_ev	3.823
PM7_Global_Softness_ev	0.26157467957101754
PM7_Chemical_Potential_ev	-5.056
PM7_Electronigativity_ev	5.056
PM7_Back_Donation_Energy_ev	-0.95575
PM7_Electrophilicity_ev	3.3433345540151715
OPENEYE_Name	1-isopropyl-3-(6-quinolyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILES	c1cc2cc(ccc2nc1)c3c4c(ncnc4N)n(n3)C(C)C
Canonical_SMILES	CC(n1nc(c2c1ncnc2N)c1ccc2c(c1)cccn2)C
InChI	1/C17H16N6/c1-10(2)23-17-14(16(18)20-9-21-17)15(22-23)12-5-6-13-11(8-12)4-3-7-19-13/h3-10H,1-2H3,(H2,18,20,21)/f/h18H2
InChI_3D	1S/C17H16N6/c1-10(2)23-17-14(16(18)20-9-21-17)15(22-23)12-5-6-13-11(8-12)4-3-7-19-13/h3-10H,1-2H3,(H2,18,20,21)
AuxInfo	1/1/N:15,16,1,2,3,4,6,5,7,17,8,10,11,9,12,14,13,23,18,20,19,21,22/E:(1,2)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;;s2s5;;s3d5;s4d8;s9s10;d9;s9;;;s15s16;d6s11;d7s13;s7d14;d12;s13s17s21;s14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s23;s23;/rC:3.4805,-.0073,0;2.6039,-.5053,0;0,1.0089,0;.8707,1.5185,0;.8707,-.4993,0;3.4848,1.0014,0;-2.238,-3.787,0;1.7371,0,0;-1.6179,-1.8789,0;;1.7414,1.0089,0;-1.5143,-.8772,0;-2.6027,-2.0897,0;-.9396,-2.6214,0;-4.2053,-2.1099,0;-3.9992,-.1205,0;-4.1022,-1.1152,0;2.6125,1.5125,0;-2.9066,-3.0424,0;-1.2545,-3.5764,0;-2.4347,-.4688,0;-3.1076,-1.2183,0;.0383,-2.4121,0;3.9121,-.2597,0;2.6011,-1.0053,0;-.4338,1.2576,0;.8707,2.0185,0;.8712,-.9993,0;3.9191,1.2491,0;-2.3925,-4.2625,0;-4.7026,-2.0584,0;-3.708,-2.1614,0;-4.2568,-2.6072,0;-3.5018,-.1721,0;-4.4965,-.069,0;-3.9477,.3768,0;-4.5996,-1.0637,0;.1921,-1.9363,0;.3734,-2.7831,0;
Duplicates	DB08054
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08054.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08054.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08054.sdf