CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07128 (6501)

Formula C₁₇H₂₁ClN₆

MW 344.85

InChIKey ZTYBIJUAAWLJNU-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.9

logP 4.4961

PSA 67.14

MR 98.9944

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 93.06033

PM7_Total_Energy_ev -3754.13806

PM7_Electronic_Energy_ev -29230.00511

PM7_Dipole_Debye 3.79047

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.478

PM7_LUMO_Energy_ev -0.431

PM7_COSMO_Area_square_ang 377.23

PM7_COSMO_Volue_cubic_ang 411.61

PM7_Electron_Affinity_ev 0.431

PM7_Ionization_Energy_ev 8.478

PM7_Energy_Gap_ev 8.047

PM7_Global_Hardness_ev 4.0235

PM7_Global_Softness_ev 0.24853982850751832

PM7_Chemical_Potential_ev -4.4545

PM7_Electronigativity_ev 4.4545

PM7_Back_Donation_Energy_ev -1.005875

PM7_Electrophilicity_ev 2.4658345035416924

OPENEYE_Name ~{N}7-butyl-~{N}2-(5-chloro-2-methyl-phenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine

SMILES c1cc(cc(c1C)Nc2nc3nc(cc(n3n2)NCCCC)C)Cl

Canonical_SMILES CCCCNc1cc(C)nc2n1nc(n2)Nc1cc(Cl)ccc1C

InChI 1/C17H21ClN6/c1-4-5-8-19-15-9-12(3)20-17-22-16(23-24(15)17)21-14-10-13(18)7-6-11(14)2/h6-7,9-10,19H,4-5,8H2,1-3H3,(H,21,23)/f/h21H

InChI_3D 1S/C17H21ClN6/c1-4-5-8-19-15-9-12(3)20-17-22-16(23-24(15)17)21-14-10-13(18)7-6-11(14)2/h6-7,9-10,19H,4-5,8H2,1-3H3,(H,21,23)

AuxInfo 1/1/N:14,12,13,15,16,1,2,17,9,3,4,11,6,5,10,7,8,24,23,20,22,18,19,21/F:m/rA:45nCCCCCCCCCCCCCCCCCNNNNNNClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;;d9;s9;s4;s11;;s14;s15;s16;s7d8;d7;s8d11;s8s10s19;s5s7;s10s17;s6;s1;s2;s3;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s22;s23;/rC:6.2897,-2.2348,0;5.7884,-3.1061,0;4.2846,-2.2408,0;5.7859,-1.3709,0;4.7859,-1.3695,0;4.7833,-3.1135,0;3.2858,-.5036,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;6.2846,-.5042,0;-.8653,-1.507,0;4.3321,3.5079,0;3.4661,3.0079,0;2.6001,2.5079,0;1.734,2.0079,0;2.6938,-1.3184,0;2.6938,.311,0;.868,-1.5037,0;1.736,0,0;4.2858,-.5035,0;.868,1.5079,0;4.2846,-3.9803,0;6.7897,-2.2333,0;6.0404,-3.5379,0;3.7846,-2.2401,0;-.4337,.2487,0;5.8512,-.2548,0;6.718,-.7535,0;6.5339,-.0708,0;-.6147,-1.9397,0;-1.298,-1.7576,0;-1.1159,-1.0744,0;4.5821,3.0749,0;4.0821,3.9409,0;4.7651,3.7579,0;3.2161,3.4409,0;3.7161,2.5749,0;2.3501,2.9409,0;2.8501,2.0749,0;1.484,2.4409,0;1.984,1.5749,0;4.5358,-.0705,0;.435,1.7579,0;

Duplicates DB07128

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07128.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07128.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07128.sdf

Formula	C₁₇H₂₁ClN₆
MW	344.85
InChIKey	ZTYBIJUAAWLJNU-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.9
logP	4.4961
PSA	67.14
MR	98.9944
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	93.06033
PM7_Total_Energy_ev	-3754.13806
PM7_Electronic_Energy_ev	-29230.00511
PM7_Dipole_Debye	3.79047
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.478
PM7_LUMO_Energy_ev	-0.431
PM7_COSMO_Area_square_ang	377.23
PM7_COSMO_Volue_cubic_ang	411.61
PM7_Electron_Affinity_ev	0.431
PM7_Ionization_Energy_ev	8.478
PM7_Energy_Gap_ev	8.047
PM7_Global_Hardness_ev	4.0235
PM7_Global_Softness_ev	0.24853982850751832
PM7_Chemical_Potential_ev	-4.4545
PM7_Electronigativity_ev	4.4545
PM7_Back_Donation_Energy_ev	-1.005875
PM7_Electrophilicity_ev	2.4658345035416924
OPENEYE_Name	~{N}7-butyl-~{N}2-(5-chloro-2-methyl-phenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine
SMILES	c1cc(cc(c1C)Nc2nc3nc(cc(n3n2)NCCCC)C)Cl
Canonical_SMILES	CCCCNc1cc(C)nc2n1nc(n2)Nc1cc(Cl)ccc1C
InChI	1/C17H21ClN6/c1-4-5-8-19-15-9-12(3)20-17-22-16(23-24(15)17)21-14-10-13(18)7-6-11(14)2/h6-7,9-10,19H,4-5,8H2,1-3H3,(H,21,23)/f/h21H
InChI_3D	1S/C17H21ClN6/c1-4-5-8-19-15-9-12(3)20-17-22-16(23-24(15)17)21-14-10-13(18)7-6-11(14)2/h6-7,9-10,19H,4-5,8H2,1-3H3,(H,21,23)
AuxInfo	1/1/N:14,12,13,15,16,1,2,17,9,3,4,11,6,5,10,7,8,24,23,20,22,18,19,21/F:m/rA:45nCCCCCCCCCCCCCCCCCNNNNNNClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;;d9;s9;s4;s11;;s14;s15;s16;s7d8;d7;s8d11;s8s10s19;s5s7;s10s17;s6;s1;s2;s3;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s22;s23;/rC:6.2897,-2.2348,0;5.7884,-3.1061,0;4.2846,-2.2408,0;5.7859,-1.3709,0;4.7859,-1.3695,0;4.7833,-3.1135,0;3.2858,-.5036,0;1.736,-1.0071,0;;.868,.5079,0;0,-1.0058,0;6.2846,-.5042,0;-.8653,-1.507,0;4.3321,3.5079,0;3.4661,3.0079,0;2.6001,2.5079,0;1.734,2.0079,0;2.6938,-1.3184,0;2.6938,.311,0;.868,-1.5037,0;1.736,0,0;4.2858,-.5035,0;.868,1.5079,0;4.2846,-3.9803,0;6.7897,-2.2333,0;6.0404,-3.5379,0;3.7846,-2.2401,0;-.4337,.2487,0;5.8512,-.2548,0;6.718,-.7535,0;6.5339,-.0708,0;-.6147,-1.9397,0;-1.298,-1.7576,0;-1.1159,-1.0744,0;4.5821,3.0749,0;4.0821,3.9409,0;4.7651,3.7579,0;3.2161,3.4409,0;3.7161,2.5749,0;2.3501,2.9409,0;2.8501,2.0749,0;1.484,2.4409,0;1.984,1.5749,0;4.5358,-.0705,0;.435,1.7579,0;
Duplicates	DB07128
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07128.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07128.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07128.sdf