CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191557_p0 (2533893)

Formula C₁₈H₂₆Cl₂N₈

MW 425.36

InChIKey CYVSYTNDELGUJS-UGZUOPARNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 6

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 2.46

logP 3.9855

PSA 109.22

MR 122.97

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.37408

PM7_Total_Energy_ev -4584.86265

PM7_Electronic_Energy_ev -36167.01016

PM7_Dipole_Debye 2.51812

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.588

PM7_LUMO_Energy_ev -0.48

PM7_COSMO_Area_square_ang 440.43

PM7_COSMO_Volue_cubic_ang 488.53

PM7_Electron_Affinity_ev 0.48

PM7_Ionization_Energy_ev 8.588

PM7_Energy_Gap_ev 8.108

PM7_Global_Hardness_ev 4.054

PM7_Global_Softness_ev 0.246669955599408

PM7_Chemical_Potential_ev -4.534

PM7_Electronigativity_ev 4.534

PM7_Back_Donation_Energy_ev -1.0135

PM7_Electrophilicity_ev 2.535416378885052

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

SMILES c1cc(c(c(c1)Cl)Cl)N2CCN(CC2)CCCCCNc3nc(nc(n3)N)N

Canonical_SMILES Nc1nc(NCCCCCN2CCN(CC2)c2cccc(c2Cl)Cl)nc(n1)N

InChI 1/C18H26Cl2N8/c19-13-5-4-6-14(15(13)20)28-11-9-27(10-12-28)8-3-1-2-7-23-18-25-16(21)24-17(22)26-18/h4-6H,1-3,7-12H2,(H5,21,22,23,24,25,26)/f/h23H,21-22H2

InChI_3D 1S/C18H26Cl2N8/c19-13-5-4-6-14(15(13)20)28-11-9-27(10-12-28)8-3-1-2-7-23-18-25-16(21)24-17(22)26-18/h4-6H,1-3,7-12H2,(H5,21,22,23,24,25,26)

AuxInfo 1/1/N:14,16,15,1,3,2,18,17,12,13,10,11,5,4,6,7,8,9,27,28,24,25,26,19,20,21,23,22/E:(9,10)(11,12)(16,17)(21,22)(25,26)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCNNNNNNNNClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s10;s11;;s14;s14;s15;s16;d7s8;s7d9;d8s9;s4s10s11;s12s13s17;s7;s8;s9s18;s5;s6;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s24;s24;s25;s25;s26;/rC:3.5056,11.0051,0;3.5026,10.0051,0;2.6439,11.5127,0;2.6291,9.5076,0;1.7705,11.0152,0;1.7586,10.0102,0;;.8675,-1.5027,0;1.735,0,0;3.4921,8.0075,0;1.7573,8.0126,0;3.4891,7.0024,0;1.7543,7.0075,0;2.6113,3.4974,0;2.6143,4.4974,0;2.6084,2.4974,0;2.6172,5.4974,0;2.6054,1.4974,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;2.6261,8.5076,0;2.6202,6.4974,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;.9089,11.5229,0;.8896,9.5153,0;3.94,11.2525,0;3.9345,9.7531,0;2.6476,12.0127,0;3.6636,8.4771,0;3.9843,7.9196,0;1.2645,7.9277,0;1.5885,8.4832,0;3.9816,7.0887,0;3.6605,6.5327,0;1.5801,6.5388,0;1.2623,7.0967,0;3.1113,3.496,0;2.1114,3.4989,0;2.1143,4.4989,0;3.1143,4.4959,0;3.1084,2.496,0;2.1084,2.4989,0;2.1173,5.4989,0;3.1172,5.4959,0;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 CHEMBL5191557_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191557_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191557_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191557_p0.sdf

Formula	C₁₈H₂₆Cl₂N₈
MW	425.36
InChIKey	CYVSYTNDELGUJS-UGZUOPARNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	6
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	2.46
logP	3.9855
PSA	109.22
MR	122.97
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.37408
PM7_Total_Energy_ev	-4584.86265
PM7_Electronic_Energy_ev	-36167.01016
PM7_Dipole_Debye	2.51812
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.588
PM7_LUMO_Energy_ev	-0.48
PM7_COSMO_Area_square_ang	440.43
PM7_COSMO_Volue_cubic_ang	488.53
PM7_Electron_Affinity_ev	0.48
PM7_Ionization_Energy_ev	8.588
PM7_Energy_Gap_ev	8.108
PM7_Global_Hardness_ev	4.054
PM7_Global_Softness_ev	0.246669955599408
PM7_Chemical_Potential_ev	-4.534
PM7_Electronigativity_ev	4.534
PM7_Back_Donation_Energy_ev	-1.0135
PM7_Electrophilicity_ev	2.535416378885052
OPENEYE_Name	~{N}2-[5-[4-(2,3-dichlorophenyl)piperazin-1-yl]pentyl]-1,3,5-triazine-2,4,6-triamine
SMILES	c1cc(c(c(c1)Cl)Cl)N2CCN(CC2)CCCCCNc3nc(nc(n3)N)N
Canonical_SMILES	Nc1nc(NCCCCCN2CCN(CC2)c2cccc(c2Cl)Cl)nc(n1)N
InChI	1/C18H26Cl2N8/c19-13-5-4-6-14(15(13)20)28-11-9-27(10-12-28)8-3-1-2-7-23-18-25-16(21)24-17(22)26-18/h4-6H,1-3,7-12H2,(H5,21,22,23,24,25,26)/f/h23H,21-22H2
InChI_3D	1S/C18H26Cl2N8/c19-13-5-4-6-14(15(13)20)28-11-9-27(10-12-28)8-3-1-2-7-23-18-25-16(21)24-17(22)26-18/h4-6H,1-3,7-12H2,(H5,21,22,23,24,25,26)
AuxInfo	1/1/N:14,16,15,1,3,2,18,17,12,13,10,11,5,4,6,7,8,9,27,28,24,25,26,19,20,21,23,22/E:(9,10)(11,12)(16,17)(21,22)(25,26)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCNNNNNNNNClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s10;s11;;s14;s14;s15;s16;d7s8;s7d9;d8s9;s4s10s11;s12s13s17;s7;s8;s9s18;s5;s6;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s24;s24;s25;s25;s26;/rC:3.5056,11.0051,0;3.5026,10.0051,0;2.6439,11.5127,0;2.6291,9.5076,0;1.7705,11.0152,0;1.7586,10.0102,0;;.8675,-1.5027,0;1.735,0,0;3.4921,8.0075,0;1.7573,8.0126,0;3.4891,7.0024,0;1.7543,7.0075,0;2.6113,3.4974,0;2.6143,4.4974,0;2.6084,2.4974,0;2.6172,5.4974,0;2.6054,1.4974,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;2.6261,8.5076,0;2.6202,6.4974,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;.9089,11.5229,0;.8896,9.5153,0;3.94,11.2525,0;3.9345,9.7531,0;2.6476,12.0127,0;3.6636,8.4771,0;3.9843,7.9196,0;1.2645,7.9277,0;1.5885,8.4832,0;3.9816,7.0887,0;3.6605,6.5327,0;1.5801,6.5388,0;1.2623,7.0967,0;3.1113,3.496,0;2.1114,3.4989,0;2.1143,4.4989,0;3.1143,4.4959,0;3.1084,2.496,0;2.1084,2.4989,0;2.1173,5.4989,0;3.1172,5.4959,0;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	CHEMBL5191557_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191557_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191557_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191557_p0.sdf