CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186821_p0 (2528687)

Formula C₁₇H₂₆N₈

MW 342.45

InChIKey LKJCFVNDNPLBSN-CMJYGJQNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.73

logP 2.2886

PSA 109.22

MR 108.143

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 82.23898

PM7_Total_Energy_ev -3927.96111

PM7_Electronic_Energy_ev -30025.17035

PM7_Dipole_Debye 1.14541

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.078

PM7_LUMO_Energy_ev 0.388

PM7_COSMO_Area_square_ang 391.41

PM7_COSMO_Volue_cubic_ang 421.84

PM7_Electron_Affinity_ev -0.388

PM7_Ionization_Energy_ev 8.078

PM7_Energy_Gap_ev 8.466

PM7_Global_Hardness_ev 4.233

PM7_Global_Softness_ev 0.23623907394283014

PM7_Chemical_Potential_ev -3.845

PM7_Electronigativity_ev 3.845

PM7_Back_Donation_Energy_ev -1.05825

PM7_Electrophilicity_ev 1.7462821875738248

OPENEYE_Name ~{N}2-[4-(4-phenylpiperazin-1-yl)butyl]-1,3,5-triazine-2,4,6-triamine

SMILES c1ccc(cc1)N2CCN(CC2)CCCCNc3nc(nc(n3)N)N

Canonical_SMILES Nc1nc(NCCCCN2CCN(CC2)c2ccccc2)nc(n1)N

InChI 1/C17H26N8/c18-15-21-16(19)23-17(22-15)20-8-4-5-9-24-10-12-25(13-11-24)14-6-2-1-3-7-14/h1-3,6-7H,4-5,8-13H2,(H5,18,19,20,21,22,23)/f/h20H,18-19H2

InChI_3D 1S/C17H26N8/c18-15-21-16(19)23-17(22-15)20-8-4-5-9-24-10-12-25(13-11-24)14-6-2-1-3-7-14/h1-3,6-7H,4-5,8-13H2,(H5,18,19,20,21,22,23)

AuxInfo 1/1/N:1,2,3,15,14,4,5,17,16,12,13,10,11,6,7,8,9,23,24,25,18,19,20,22,21/E:(2,3)(6,7)(10,11)(12,13)(15,16)(18,19)(22,23)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCNNNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s10;s11;;s14;s14;s15;d7s8;s7d9;d8s9;s6s10s11;s12s13s16;s7;s8;s9s17;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s23;s23;s24;s24;s25;/rC:2.6321,10.518,0;3.4981,10.0179,0;1.7631,10.0231,0;3.4951,9.0127,0;1.7601,9.0179,0;2.6261,8.5076,0;;.8675,-1.5027,0;1.735,0,0;3.4891,7.0075,0;1.7543,7.0126,0;3.4861,6.0024,0;1.7514,6.0075,0;2.6113,3.4974,0;2.6084,2.4974,0;2.6143,4.4974,0;2.6054,1.4974,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;2.6232,7.5076,0;2.6172,5.4974,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;2.6335,11.018,0;3.9315,10.2673,0;1.3312,10.275,0;3.9281,8.7627,0;1.3257,8.7704,0;3.6606,7.4771,0;3.9813,6.9196,0;1.2616,6.9277,0;1.5856,7.4832,0;3.9786,6.0887,0;3.6576,5.5327,0;1.5771,5.5388,0;1.2594,6.0967,0;2.1114,3.4989,0;3.1113,3.496,0;3.1084,2.496,0;2.1084,2.4989,0;2.1143,4.4989,0;3.1143,4.4959,0;3.1054,1.496,0;2.1054,1.4989,0;-1.2998,.2462,0;-.869,.9974,0;1.3005,-2.7527,0;.4345,-2.7527,0;3.0348,.2462,0;

Duplicates CHEMBL5186821_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186821_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186821_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186821_p0.sdf

Formula	C₁₇H₂₆N₈
MW	342.45
InChIKey	LKJCFVNDNPLBSN-CMJYGJQNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.73
logP	2.2886
PSA	109.22
MR	108.143
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	82.23898
PM7_Total_Energy_ev	-3927.96111
PM7_Electronic_Energy_ev	-30025.17035
PM7_Dipole_Debye	1.14541
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.078
PM7_LUMO_Energy_ev	0.388
PM7_COSMO_Area_square_ang	391.41
PM7_COSMO_Volue_cubic_ang	421.84
PM7_Electron_Affinity_ev	-0.388
PM7_Ionization_Energy_ev	8.078
PM7_Energy_Gap_ev	8.466
PM7_Global_Hardness_ev	4.233
PM7_Global_Softness_ev	0.23623907394283014
PM7_Chemical_Potential_ev	-3.845
PM7_Electronigativity_ev	3.845
PM7_Back_Donation_Energy_ev	-1.05825
PM7_Electrophilicity_ev	1.7462821875738248
OPENEYE_Name	~{N}2-[4-(4-phenylpiperazin-1-yl)butyl]-1,3,5-triazine-2,4,6-triamine
SMILES	c1ccc(cc1)N2CCN(CC2)CCCCNc3nc(nc(n3)N)N
Canonical_SMILES	Nc1nc(NCCCCN2CCN(CC2)c2ccccc2)nc(n1)N
InChI	1/C17H26N8/c18-15-21-16(19)23-17(22-15)20-8-4-5-9-24-10-12-25(13-11-24)14-6-2-1-3-7-14/h1-3,6-7H,4-5,8-13H2,(H5,18,19,20,21,22,23)/f/h20H,18-19H2
InChI_3D	1S/C17H26N8/c18-15-21-16(19)23-17(22-15)20-8-4-5-9-24-10-12-25(13-11-24)14-6-2-1-3-7-14/h1-3,6-7H,4-5,8-13H2,(H5,18,19,20,21,22,23)
AuxInfo	1/1/N:1,2,3,15,14,4,5,17,16,12,13,10,11,6,7,8,9,23,24,25,18,19,20,22,21/E:(2,3)(6,7)(10,11)(12,13)(15,16)(18,19)(22,23)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCNNNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s10;s11;;s14;s14;s15;d7s8;s7d9;d8s9;s6s10s11;s12s13s16;s7;s8;s9s17;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s23;s23;s24;s24;s25;/rC:2.6321,10.518,0;3.4981,10.0179,0;1.7631,10.0231,0;3.4951,9.0127,0;1.7601,9.0179,0;2.6261,8.5076,0;;.8675,-1.5027,0;1.735,0,0;3.4891,7.0075,0;1.7543,7.0126,0;3.4861,6.0024,0;1.7514,6.0075,0;2.6113,3.4974,0;2.6084,2.4974,0;2.6143,4.4974,0;2.6054,1.4974,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;2.6232,7.5076,0;2.6172,5.4974,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;2.6335,11.018,0;3.9315,10.2673,0;1.3312,10.275,0;3.9281,8.7627,0;1.3257,8.7704,0;3.6606,7.4771,0;3.9813,6.9196,0;1.2616,6.9277,0;1.5856,7.4832,0;3.9786,6.0887,0;3.6576,5.5327,0;1.5771,5.5388,0;1.2594,6.0967,0;2.1114,3.4989,0;3.1113,3.496,0;3.1084,2.496,0;2.1084,2.4989,0;2.1143,4.4989,0;3.1143,4.4959,0;3.1054,1.496,0;2.1054,1.4989,0;-1.2998,.2462,0;-.869,.9974,0;1.3005,-2.7527,0;.4345,-2.7527,0;3.0348,.2462,0;
Duplicates	CHEMBL5186821_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186821_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186821_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186821_p0.sdf