CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194270_p0 (2536873)

Formula C₁₉H₂₈Cl₂N₈

MW 439.39

InChIKey FZRJIKQGMGQNFB-FSYABMEJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 9

Unbranched_Chain 7

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 2.95

logP 4.3756

PSA 109.22

MR 127.777

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.85472

PM7_Total_Energy_ev -4734.71869

PM7_Electronic_Energy_ev -41515.90399

PM7_Dipole_Debye 3.77697

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.445

PM7_LUMO_Energy_ev -0.371

PM7_COSMO_Area_square_ang 443.69

PM7_COSMO_Volue_cubic_ang 522.89

PM7_Electron_Affinity_ev 0.371

PM7_Ionization_Energy_ev 8.445

PM7_Energy_Gap_ev 8.074

PM7_Global_Hardness_ev 4.037

PM7_Global_Softness_ev 0.24770869457517958

PM7_Chemical_Potential_ev -4.408

PM7_Electronigativity_ev 4.408

PM7_Back_Donation_Energy_ev -1.00925

PM7_Electrophilicity_ev 2.406547436215011

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

SMILES c1cc(c(c(c1)Cl)Cl)N2CCN(CC2)CCCCCCNc3nc(nc(n3)N)N

Canonical_SMILES Nc1nc(NCCCCCCN2CCN(CC2)c2cccc(c2Cl)Cl)nc(n1)N

InChI 1/C19H28Cl2N8/c20-14-6-5-7-15(16(14)21)29-12-10-28(11-13-29)9-4-2-1-3-8-24-19-26-17(22)25-18(23)27-19/h5-7H,1-4,8-13H2,(H5,22,23,24,25,26,27)/f/h24H,22-23H2

InChI_3D 1S/C19H28Cl2N8/c20-14-6-5-7-15(16(14)21)29-12-10-28(11-13-29)9-4-2-1-3-8-24-19-26-17(22)25-18(23)27-19/h5-7H,1-4,8-13H2,(H5,22,23,24,25,26,27)

AuxInfo 1/1/N:15,14,17,16,1,3,2,19,18,12,13,10,11,5,4,6,7,8,9,28,29,25,26,27,20,21,22,24,23/E:(10,11)(12,13)(17,18)(22,23)(26,27)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCNNNNNNNNClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s10;s11;;s14;s14;s15;s16;s17;d7s8;s7d9;d8s9;s4s10s11;s12s13s18;s7;s8;s9s19;s5;s6;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s25;s25;s26;s26;s27;/rC:3.5085,12.0051,0;3.5055,11.0051,0;2.6469,12.5127,0;2.632,10.5076,0;1.7734,12.0152,0;1.7616,11.0102,0;;.8675,-1.5027,0;1.735,0,0;3.495,9.0074,0;1.7602,9.0126,0;3.492,8.0024,0;1.7573,8.0075,0;2.6143,4.4974,0;2.6113,3.4974,0;2.6172,5.4974,0;2.6084,2.4974,0;2.6202,6.4974,0;2.6054,1.4974,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;2.6291,9.5076,0;2.6231,7.4974,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;.9118,12.5229,0;.8926,10.5153,0;3.943,12.2525,0;3.9374,10.7531,0;2.6506,13.0127,0;3.6665,9.4771,0;3.9872,8.9196,0;1.2675,8.9276,0;1.5915,9.4832,0;3.9845,8.0887,0;3.6635,7.5327,0;1.583,7.5388,0;1.2653,8.0967,0;2.1143,4.4989,0;3.1143,4.4959,0;3.1113,3.496,0;2.1114,3.4989,0;2.1173,5.4989,0;3.1172,5.4959,0;3.1084,2.496,0;2.1084,2.4989,0;2.1202,6.4989,0;3.1202,6.4959,0;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 CHEMBL5194270_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194270_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194270_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194270_p0.sdf

Formula	C₁₉H₂₈Cl₂N₈
MW	439.39
InChIKey	FZRJIKQGMGQNFB-FSYABMEJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	9
Unbranched_Chain	7
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	2.95
logP	4.3756
PSA	109.22
MR	127.777
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.85472
PM7_Total_Energy_ev	-4734.71869
PM7_Electronic_Energy_ev	-41515.90399
PM7_Dipole_Debye	3.77697
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.445
PM7_LUMO_Energy_ev	-0.371
PM7_COSMO_Area_square_ang	443.69
PM7_COSMO_Volue_cubic_ang	522.89
PM7_Electron_Affinity_ev	0.371
PM7_Ionization_Energy_ev	8.445
PM7_Energy_Gap_ev	8.074
PM7_Global_Hardness_ev	4.037
PM7_Global_Softness_ev	0.24770869457517958
PM7_Chemical_Potential_ev	-4.408
PM7_Electronigativity_ev	4.408
PM7_Back_Donation_Energy_ev	-1.00925
PM7_Electrophilicity_ev	2.406547436215011
OPENEYE_Name	~{N}2-[6-[4-(2,3-dichlorophenyl)piperazin-1-yl]hexyl]-1,3,5-triazine-2,4,6-triamine
SMILES	c1cc(c(c(c1)Cl)Cl)N2CCN(CC2)CCCCCCNc3nc(nc(n3)N)N
Canonical_SMILES	Nc1nc(NCCCCCCN2CCN(CC2)c2cccc(c2Cl)Cl)nc(n1)N
InChI	1/C19H28Cl2N8/c20-14-6-5-7-15(16(14)21)29-12-10-28(11-13-29)9-4-2-1-3-8-24-19-26-17(22)25-18(23)27-19/h5-7H,1-4,8-13H2,(H5,22,23,24,25,26,27)/f/h24H,22-23H2
InChI_3D	1S/C19H28Cl2N8/c20-14-6-5-7-15(16(14)21)29-12-10-28(11-13-29)9-4-2-1-3-8-24-19-26-17(22)25-18(23)27-19/h5-7H,1-4,8-13H2,(H5,22,23,24,25,26,27)
AuxInfo	1/1/N:15,14,17,16,1,3,2,19,18,12,13,10,11,5,4,6,7,8,9,28,29,25,26,27,20,21,22,24,23/E:(10,11)(12,13)(17,18)(22,23)(26,27)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCNNNNNNNNClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s10;s11;;s14;s14;s15;s16;s17;d7s8;s7d9;d8s9;s4s10s11;s12s13s18;s7;s8;s9s19;s5;s6;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s25;s25;s26;s26;s27;/rC:3.5085,12.0051,0;3.5055,11.0051,0;2.6469,12.5127,0;2.632,10.5076,0;1.7734,12.0152,0;1.7616,11.0102,0;;.8675,-1.5027,0;1.735,0,0;3.495,9.0074,0;1.7602,9.0126,0;3.492,8.0024,0;1.7573,8.0075,0;2.6143,4.4974,0;2.6113,3.4974,0;2.6172,5.4974,0;2.6084,2.4974,0;2.6202,6.4974,0;2.6054,1.4974,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;2.6291,9.5076,0;2.6231,7.4974,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;.9118,12.5229,0;.8926,10.5153,0;3.943,12.2525,0;3.9374,10.7531,0;2.6506,13.0127,0;3.6665,9.4771,0;3.9872,8.9196,0;1.2675,8.9276,0;1.5915,9.4832,0;3.9845,8.0887,0;3.6635,7.5327,0;1.583,7.5388,0;1.2653,8.0967,0;2.1143,4.4989,0;3.1143,4.4959,0;3.1113,3.496,0;2.1114,3.4989,0;2.1173,5.4989,0;3.1172,5.4959,0;3.1084,2.496,0;2.1084,2.4989,0;2.1202,6.4989,0;3.1202,6.4959,0;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	CHEMBL5194270_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194270_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194270_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194270_p0.sdf