CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08360_p0 (7950)

Formula C₁₈H₂₀N₈

MW 348.41

InChIKey BIFHJPUTQBOBGJ-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.57

logP 1.95738

PSA 85.38

MR 106.108

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 163.16538

PM7_Total_Energy_ev -3967.47481

PM7_Electronic_Energy_ev -32411.80272

PM7_Dipole_Debye 7.41649

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.896

PM7_LUMO_Energy_ev -1.012

PM7_COSMO_Area_square_ang 373.29

PM7_COSMO_Volue_cubic_ang 416.34

PM7_Electron_Affinity_ev 1.012

PM7_Ionization_Energy_ev 8.896

PM7_Energy_Gap_ev 7.884

PM7_Global_Hardness_ev 3.942

PM7_Global_Softness_ev 0.2536783358701167

PM7_Chemical_Potential_ev -4.954

PM7_Electronigativity_ev 4.954

PM7_Back_Donation_Energy_ev -0.9855

PM7_Electrophilicity_ev 3.1129015728056824

OPENEYE_Name 4-anilino-2-(4-ethylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile

SMILES C(#N)c1cnn2c1nc(nc2Nc3ccccc3)N4CCN(CC4)CC

Canonical_SMILES CCN1CCN(CC1)c1nc(Nc2ccccc2)n2c(n1)c(C#N)cn2

InChI 1/C18H20N8/c1-2-24-8-10-25(11-9-24)17-22-16-14(12-19)13-20-26(16)18(23-17)21-15-6-4-3-5-7-15/h3-7,13H,2,8-11H2,1H3,(H,21,22,23)/f/h21H

InChI_3D 1S/C18H20N8/c1-2-24-8-10-25(11-9-24)17-22-16-14(12-19)13-20-26(16)18(23-17)21-15-6-4-3-5-7-15/h3-7,13H,2,8-11H2,1H3,(H,21,22,23)

AuxInfo 1/1/N:17,18,2,3,4,5,6,15,16,13,14,1,7,8,9,10,11,12,19,20,26,21,22,25,24,23/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCNNNNNNNNHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;;s1s7;d5s6;d8;;;;;s13;s14;;s17;t1;d7;s10d11;s11d12;s10s12s20;s11s13s14;s15s16s18;s9s12;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s26;/rC:3.0028,1.262,0;-1.7405,-4.0074,0;-1.7428,-3.0074,0;-.8762,-4.5104,0;-.872,-2.5053,0;-.0054,-4.0083,0;3.2858,-.5036,0;2.6938,.311,0;.0011,-3.0032,0;1.736,0,0;;.868,-1.5037,0;-.8676,1.4975,0;-1.7306,-.0074,0;-1.7395,1.9975,0;-2.6025,.4926,0;-4.3462,2.4925,0;-3.4788,1.995,0;3.3119,2.2131,0;2.6938,-1.3184,0;.868,.5079,0;0,-1.0058,0;1.736,-1.0071,0;-.8675,.4975,0;-2.6113,1.4975,0;.8674,-2.5037,0;-2.1736,-4.2572,0;-2.1761,-2.7578,0;-.8772,-5.0104,0;-.8732,-2.0053,0;.4268,-4.2599,0;3.7858,-.5036,0;-.3751,1.4112,0;-.6975,1.9677,0;-2.0506,-.3917,0;-1.4074,-.3889,0;-1.4185,2.3808,0;-2.0606,2.3808,0;-3.0955,.5761,0;-2.7713,.0219,0;-4.0975,2.9262,0;-4.78,2.7412,0;-4.595,2.0587,0;-3.7275,1.5612,0;-3.23,2.4287,0;1.3003,-2.7539,0;

Duplicates DB08360_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08360_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08360_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08360_p0.sdf

Formula	C₁₈H₂₀N₈
MW	348.41
InChIKey	BIFHJPUTQBOBGJ-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.57
logP	1.95738
PSA	85.38
MR	106.108
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	163.16538
PM7_Total_Energy_ev	-3967.47481
PM7_Electronic_Energy_ev	-32411.80272
PM7_Dipole_Debye	7.41649
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.896
PM7_LUMO_Energy_ev	-1.012
PM7_COSMO_Area_square_ang	373.29
PM7_COSMO_Volue_cubic_ang	416.34
PM7_Electron_Affinity_ev	1.012
PM7_Ionization_Energy_ev	8.896
PM7_Energy_Gap_ev	7.884
PM7_Global_Hardness_ev	3.942
PM7_Global_Softness_ev	0.2536783358701167
PM7_Chemical_Potential_ev	-4.954
PM7_Electronigativity_ev	4.954
PM7_Back_Donation_Energy_ev	-0.9855
PM7_Electrophilicity_ev	3.1129015728056824
OPENEYE_Name	4-anilino-2-(4-ethylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile
SMILES	C(#N)c1cnn2c1nc(nc2Nc3ccccc3)N4CCN(CC4)CC
Canonical_SMILES	CCN1CCN(CC1)c1nc(Nc2ccccc2)n2c(n1)c(C#N)cn2
InChI	1/C18H20N8/c1-2-24-8-10-25(11-9-24)17-22-16-14(12-19)13-20-26(16)18(23-17)21-15-6-4-3-5-7-15/h3-7,13H,2,8-11H2,1H3,(H,21,22,23)/f/h21H
InChI_3D	1S/C18H20N8/c1-2-24-8-10-25(11-9-24)17-22-16-14(12-19)13-20-26(16)18(23-17)21-15-6-4-3-5-7-15/h3-7,13H,2,8-11H2,1H3,(H,21,22,23)
AuxInfo	1/1/N:17,18,2,3,4,5,6,15,16,13,14,1,7,8,9,10,11,12,19,20,26,21,22,25,24,23/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCNNNNNNNNHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;;s1s7;d5s6;d8;;;;;s13;s14;;s17;t1;d7;s10d11;s11d12;s10s12s20;s11s13s14;s15s16s18;s9s12;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s26;/rC:3.0028,1.262,0;-1.7405,-4.0074,0;-1.7428,-3.0074,0;-.8762,-4.5104,0;-.872,-2.5053,0;-.0054,-4.0083,0;3.2858,-.5036,0;2.6938,.311,0;.0011,-3.0032,0;1.736,0,0;;.868,-1.5037,0;-.8676,1.4975,0;-1.7306,-.0074,0;-1.7395,1.9975,0;-2.6025,.4926,0;-4.3462,2.4925,0;-3.4788,1.995,0;3.3119,2.2131,0;2.6938,-1.3184,0;.868,.5079,0;0,-1.0058,0;1.736,-1.0071,0;-.8675,.4975,0;-2.6113,1.4975,0;.8674,-2.5037,0;-2.1736,-4.2572,0;-2.1761,-2.7578,0;-.8772,-5.0104,0;-.8732,-2.0053,0;.4268,-4.2599,0;3.7858,-.5036,0;-.3751,1.4112,0;-.6975,1.9677,0;-2.0506,-.3917,0;-1.4074,-.3889,0;-1.4185,2.3808,0;-2.0606,2.3808,0;-3.0955,.5761,0;-2.7713,.0219,0;-4.0975,2.9262,0;-4.78,2.7412,0;-4.595,2.0587,0;-3.7275,1.5612,0;-3.23,2.4287,0;1.3003,-2.7539,0;
Duplicates	DB08360_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08360_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08360_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08360_p0.sdf