CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08360_p7 (7951)

Formula C₁₈H₂₁N₈

MW 349.42

InChIKey BIFHJPUTQBOBGJ-OYQXBFSSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.57

logP 2.17158

PSA 86.58

MR 107.07

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 306.3489

PM7_Total_Energy_ev -3974.58058

PM7_Electronic_Energy_ev -32976.64327

PM7_Dipole_Debye 18.17832

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.407

PM7_LUMO_Energy_ev -4.018

PM7_COSMO_Area_square_ang 377.34

PM7_COSMO_Volue_cubic_ang 424.25

PM7_Electron_Affinity_ev 4.018

PM7_Ionization_Energy_ev 11.407

PM7_Energy_Gap_ev 7.389

PM7_Global_Hardness_ev 3.6945

PM7_Global_Softness_ev 0.2706726214643389

PM7_Chemical_Potential_ev -7.7125

PM7_Electronigativity_ev 7.7125

PM7_Back_Donation_Energy_ev -0.923625

PM7_Electrophilicity_ev 8.05016324942482

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

SMILES C(#N)c1cnn2c1nc(nc2Nc3ccccc3)N4CC[NH+](CC4)CC

Canonical_SMILES CC[NH+]1CCN(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)/p+1/fC18H21N8/h21,24H/q+1

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)/p+1

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:47nCCCCCCCCCCCCCCCCCCNNNNNNN+NHHHHHHHHHHHHHHHHHHHHH/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;s25;/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;-1.7306,-.0074,0;-.8676,1.4975,0;-2.6025,.4926,0;-1.7395,1.9975,0;-5.3172,1.0069,0;-4.3332,1.1853,0;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;-1.4074,-.3889,0;-2.0506,-.3917,0;-.6975,1.9677,0;-.3751,1.4112,0;-2.7713,.0219,0;-3.0955,.5761,0;-2.0606,2.3808,0;-1.4185,2.3808,0;-5.4064,1.4989,0;-5.228,.5149,0;-5.8091,.9177,0;-4.4224,1.6773,0;-4.244,.6933,0;1.3003,-2.7539,0;-2.7828,1.9672,0;

Duplicates DB08360_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08360_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08360_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08360_p7.sdf

Formula	C₁₈H₂₁N₈
MW	349.42
InChIKey	BIFHJPUTQBOBGJ-OYQXBFSSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.57
logP	2.17158
PSA	86.58
MR	107.07
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	306.3489
PM7_Total_Energy_ev	-3974.58058
PM7_Electronic_Energy_ev	-32976.64327
PM7_Dipole_Debye	18.17832
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.407
PM7_LUMO_Energy_ev	-4.018
PM7_COSMO_Area_square_ang	377.34
PM7_COSMO_Volue_cubic_ang	424.25
PM7_Electron_Affinity_ev	4.018
PM7_Ionization_Energy_ev	11.407
PM7_Energy_Gap_ev	7.389
PM7_Global_Hardness_ev	3.6945
PM7_Global_Softness_ev	0.2706726214643389
PM7_Chemical_Potential_ev	-7.7125
PM7_Electronigativity_ev	7.7125
PM7_Back_Donation_Energy_ev	-0.923625
PM7_Electrophilicity_ev	8.05016324942482
OPENEYE_Name	4-anilino-2-(4-ethylpiperazin-4-ium-1-yl)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile
SMILES	C(#N)c1cnn2c1nc(nc2Nc3ccccc3)N4CC[NH+](CC4)CC
Canonical_SMILES	CC[NH+]1CCN(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)/p+1/fC18H21N8/h21,24H/q+1
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)/p+1
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:47nCCCCCCCCCCCCCCCCCCNNNNNNN+NHHHHHHHHHHHHHHHHHHHHH/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;s25;/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;-1.7306,-.0074,0;-.8676,1.4975,0;-2.6025,.4926,0;-1.7395,1.9975,0;-5.3172,1.0069,0;-4.3332,1.1853,0;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;-1.4074,-.3889,0;-2.0506,-.3917,0;-.6975,1.9677,0;-.3751,1.4112,0;-2.7713,.0219,0;-3.0955,.5761,0;-2.0606,2.3808,0;-1.4185,2.3808,0;-5.4064,1.4989,0;-5.228,.5149,0;-5.8091,.9177,0;-4.4224,1.6773,0;-4.244,.6933,0;1.3003,-2.7539,0;-2.7828,1.9672,0;
Duplicates	DB08360_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08360_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08360_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08360_p7.sdf