CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08345 (7933)

Formula C₁₇H₁₅N₉

MW 345.37

InChIKey IWUUKHQIKFHWIW-XUWSGZCTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.93

logP 2.26328

PSA 119.61

MR 95.7861

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 189.66468

PM7_Total_Energy_ev -3963.14937

PM7_Electronic_Energy_ev -30532.73751

PM7_Dipole_Debye 5.64417

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.962

PM7_LUMO_Energy_ev -1.089

PM7_COSMO_Area_square_ang 363.83

PM7_COSMO_Volue_cubic_ang 403.8

PM7_Electron_Affinity_ev 1.089

PM7_Ionization_Energy_ev 8.962

PM7_Energy_Gap_ev 7.873

PM7_Global_Hardness_ev 3.9365

PM7_Global_Softness_ev 0.2540327702273593

PM7_Chemical_Potential_ev -5.0255

PM7_Electronigativity_ev 5.0255

PM7_Back_Donation_Energy_ev -0.984125

PM7_Electrophilicity_ev 3.2078813984504

OPENEYE_Name 2-anilino-4-[2-(1~{H}-imidazol-5-yl)ethylamino]pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile

SMILES C(#N)c1cnn2c1nc(nc2NCCc3cnc[nH]3)Nc4ccccc4

Canonical_SMILES N#Cc1cnn2c1nc(Nc1ccccc1)nc2NCCc1cnc[nH]1

InChI 1/C17H15N9/c18-8-12-9-22-26-15(12)24-16(23-13-4-2-1-3-5-13)25-17(26)20-7-6-14-10-19-11-21-14/h1-5,9-11H,6-7H2,(H,19,21)(H2,20,23,24,25)/f/h20-21,23H

InChI_3D 1S/C17H15N9/c18-8-12-9-22-26-15(12)24-16(23-13-4-2-1-3-5-13)25-17(26)20-7-6-14-10-19-11-21-14/h1-5,9-11H,6-7H2,(H,19,21)(H2,20,23,24,25)

AuxInfo 1/1/N:2,3,4,5,6,16,17,1,7,8,9,10,11,12,13,14,15,18,19,26,23,20,25,21,22,24/E:(2,3)(4,5)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCNNNNNNNNNHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;;;;s1s7;d5s6;d8;d10;;;s12;s16;t1;s8d9;d7;s13d14;s14d15;s9s12;s13s15s20;s11s14;s15s17;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s23;s25;s26;/rC:3.0028,1.262,0;-.8762,3.5079,0;-.0073,3.0129,0;-1.7423,3.0078,0;-.0044,2.0077,0;-1.7394,2.0026,0;3.2858,-.5036,0;3.5656,-5.0001,0;5.0486,-4.3434,0;2.6938,.311,0;-.8704,1.4975,0;3.4647,-4.0052,0;1.736,0,0;;.868,-1.5037,0;2.5989,-3.5047,0;1.7332,-3.0042,0;3.3119,2.2131,0;4.5449,-5.2092,0;2.6938,-1.3184,0;.868,.5079,0;0,-1.0058,0;4.3774,-3.5961,0;1.736,-1.0071,0;-.8675,.4975,0;.8674,-2.5037,0;-.8777,4.0079,0;.4246,3.2648,0;-2.1757,3.2572,0;.4301,1.7602,0;-2.1724,1.7527,0;3.7858,-.5036,0;3.1933,-5.3338,0;5.5459,-4.2923,0;2.3487,-3.9375,0;2.8492,-3.0718,0;1.4829,-3.4371,0;1.9834,-2.5713,0;4.4811,-3.1069,0;-1.2998,.2462,0;.4343,-2.7535,0;

Duplicates DB08345

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08345.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08345.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08345.sdf

Formula	C₁₇H₁₅N₉
MW	345.37
InChIKey	IWUUKHQIKFHWIW-XUWSGZCTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.93
logP	2.26328
PSA	119.61
MR	95.7861
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	189.66468
PM7_Total_Energy_ev	-3963.14937
PM7_Electronic_Energy_ev	-30532.73751
PM7_Dipole_Debye	5.64417
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.962
PM7_LUMO_Energy_ev	-1.089
PM7_COSMO_Area_square_ang	363.83
PM7_COSMO_Volue_cubic_ang	403.8
PM7_Electron_Affinity_ev	1.089
PM7_Ionization_Energy_ev	8.962
PM7_Energy_Gap_ev	7.873
PM7_Global_Hardness_ev	3.9365
PM7_Global_Softness_ev	0.2540327702273593
PM7_Chemical_Potential_ev	-5.0255
PM7_Electronigativity_ev	5.0255
PM7_Back_Donation_Energy_ev	-0.984125
PM7_Electrophilicity_ev	3.2078813984504
OPENEYE_Name	2-anilino-4-[2-(1~{H}-imidazol-5-yl)ethylamino]pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile
SMILES	C(#N)c1cnn2c1nc(nc2NCCc3cnc[nH]3)Nc4ccccc4
Canonical_SMILES	N#Cc1cnn2c1nc(Nc1ccccc1)nc2NCCc1cnc[nH]1
InChI	1/C17H15N9/c18-8-12-9-22-26-15(12)24-16(23-13-4-2-1-3-5-13)25-17(26)20-7-6-14-10-19-11-21-14/h1-5,9-11H,6-7H2,(H,19,21)(H2,20,23,24,25)/f/h20-21,23H
InChI_3D	1S/C17H15N9/c18-8-12-9-22-26-15(12)24-16(23-13-4-2-1-3-5-13)25-17(26)20-7-6-14-10-19-11-21-14/h1-5,9-11H,6-7H2,(H,19,21)(H2,20,23,24,25)
AuxInfo	1/1/N:2,3,4,5,6,16,17,1,7,8,9,10,11,12,13,14,15,18,19,26,23,20,25,21,22,24/E:(2,3)(4,5)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCNNNNNNNNNHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;;;;s1s7;d5s6;d8;d10;;;s12;s16;t1;s8d9;d7;s13d14;s14d15;s9s12;s13s15s20;s11s14;s15s17;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s23;s25;s26;/rC:3.0028,1.262,0;-.8762,3.5079,0;-.0073,3.0129,0;-1.7423,3.0078,0;-.0044,2.0077,0;-1.7394,2.0026,0;3.2858,-.5036,0;3.5656,-5.0001,0;5.0486,-4.3434,0;2.6938,.311,0;-.8704,1.4975,0;3.4647,-4.0052,0;1.736,0,0;;.868,-1.5037,0;2.5989,-3.5047,0;1.7332,-3.0042,0;3.3119,2.2131,0;4.5449,-5.2092,0;2.6938,-1.3184,0;.868,.5079,0;0,-1.0058,0;4.3774,-3.5961,0;1.736,-1.0071,0;-.8675,.4975,0;.8674,-2.5037,0;-.8777,4.0079,0;.4246,3.2648,0;-2.1757,3.2572,0;.4301,1.7602,0;-2.1724,1.7527,0;3.7858,-.5036,0;3.1933,-5.3338,0;5.5459,-4.2923,0;2.3487,-3.9375,0;2.8492,-3.0718,0;1.4829,-3.4371,0;1.9834,-2.5713,0;4.4811,-3.1069,0;-1.2998,.2462,0;.4343,-2.7535,0;
Duplicates	DB08345
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08345.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08345.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08345.sdf