CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186821_p7 (2528688)

Formula C₁₇H₂₇N₈

MW 343.45

InChIKey LKJCFVNDNPLBSN-ZKSZUHAJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.73

logP 2.5028

PSA 110.42

MR 109.106

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 224.50825

PM7_Total_Energy_ev -3935.10987

PM7_Electronic_Energy_ev -30460.90248

PM7_Dipole_Debye 10.54977

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.232

PM7_LUMO_Energy_ev -3.938

PM7_COSMO_Area_square_ang 393.51

PM7_COSMO_Volue_cubic_ang 425.49

PM7_Electron_Affinity_ev 3.938

PM7_Ionization_Energy_ev 11.232

PM7_Energy_Gap_ev 7.294

PM7_Global_Hardness_ev 3.647

PM7_Global_Softness_ev 0.2741979709350151

PM7_Chemical_Potential_ev -7.585

PM7_Electronigativity_ev 7.585

PM7_Back_Donation_Energy_ev -0.91175

PM7_Electrophilicity_ev 7.887609679188374

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

SMILES c1ccc(cc1)N2CC[NH+](CC2)CCCCNc3nc(nc(n3)N)N

Canonical_SMILES Nc1nc(NCCCC[NH+]2CCN(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)/p+1/fC17H27N8/h20,24H,18-19H2/q+1

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)/p+1

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:52nCCCCCCCCCCCCCCCCCNNNNN+NNNHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:5.8654,10.0776,0;6.2055,9.1372,0;4.8819,10.2589,0;5.5557,8.3704,0;4.232,9.4921,0;4.5656,8.5439,0;;.8675,-1.5027,0;1.735,0,0;4.2591,6.8406,0;2.9356,7.9622,0;3.6093,6.0738,0;2.2858,7.1954,0;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;3.9191,7.781,0;2.6195,6.2474,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;6.1886,10.4591,0;6.6976,9.0487,0;4.7139,10.7299,0;5.7258,7.9002,0;3.7403,9.5828,0;4.6929,7.0893,0;4.579,6.4563,0;2.5041,8.2147,0;3.1098,8.4309,0;4.0416,5.8225,0;3.4378,5.6041,0;1.8507,6.9492,0;1.967,7.5806,0;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;2.1265,6.1639,0;

Duplicates CHEMBL5186821_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186821_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186821_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186821_p7.sdf

Formula	C₁₇H₂₇N₈
MW	343.45
InChIKey	LKJCFVNDNPLBSN-ZKSZUHAJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.73
logP	2.5028
PSA	110.42
MR	109.106
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	224.50825
PM7_Total_Energy_ev	-3935.10987
PM7_Electronic_Energy_ev	-30460.90248
PM7_Dipole_Debye	10.54977
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.232
PM7_LUMO_Energy_ev	-3.938
PM7_COSMO_Area_square_ang	393.51
PM7_COSMO_Volue_cubic_ang	425.49
PM7_Electron_Affinity_ev	3.938
PM7_Ionization_Energy_ev	11.232
PM7_Energy_Gap_ev	7.294
PM7_Global_Hardness_ev	3.647
PM7_Global_Softness_ev	0.2741979709350151
PM7_Chemical_Potential_ev	-7.585
PM7_Electronigativity_ev	7.585
PM7_Back_Donation_Energy_ev	-0.91175
PM7_Electrophilicity_ev	7.887609679188374
OPENEYE_Name	~{N}2-[4-(4-phenylpiperazin-1-ium-1-yl)butyl]-1,3,5-triazine-2,4,6-triamine
SMILES	c1ccc(cc1)N2CC[NH+](CC2)CCCCNc3nc(nc(n3)N)N
Canonical_SMILES	Nc1nc(NCCCC[NH+]2CCN(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)/p+1/fC17H27N8/h20,24H,18-19H2/q+1
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)/p+1
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:52nCCCCCCCCCCCCCCCCCNNNNN+NNNHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:5.8654,10.0776,0;6.2055,9.1372,0;4.8819,10.2589,0;5.5557,8.3704,0;4.232,9.4921,0;4.5656,8.5439,0;;.8675,-1.5027,0;1.735,0,0;4.2591,6.8406,0;2.9356,7.9622,0;3.6093,6.0738,0;2.2858,7.1954,0;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;3.9191,7.781,0;2.6195,6.2474,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;6.1886,10.4591,0;6.6976,9.0487,0;4.7139,10.7299,0;5.7258,7.9002,0;3.7403,9.5828,0;4.6929,7.0893,0;4.579,6.4563,0;2.5041,8.2147,0;3.1098,8.4309,0;4.0416,5.8225,0;3.4378,5.6041,0;1.8507,6.9492,0;1.967,7.5806,0;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;2.1265,6.1639,0;
Duplicates	CHEMBL5186821_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186821_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186821_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186821_p7.sdf