CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191557_p7 (2533894)

Formula C₁₈H₂₇Cl₂N₈

MW 426.37

InChIKey CYVSYTNDELGUJS-LRHIWHLXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 6

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 2.46

logP 4.1997

PSA 110.42

MR 123.933

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 201.60979

PM7_Total_Energy_ev -4592.09478

PM7_Electronic_Energy_ev -36801.55069

PM7_Dipole_Debye 7.81365

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.167

PM7_LUMO_Energy_ev -3.838

PM7_COSMO_Area_square_ang 441.79

PM7_COSMO_Volue_cubic_ang 494.26

PM7_Electron_Affinity_ev 3.838

PM7_Ionization_Energy_ev 11.167

PM7_Energy_Gap_ev 7.329

PM7_Global_Hardness_ev 3.6645

PM7_Global_Softness_ev 0.27288852503752214

PM7_Chemical_Potential_ev -7.5025

PM7_Electronigativity_ev 7.5025

PM7_Back_Donation_Energy_ev -0.916125

PM7_Electrophilicity_ev 7.680107279301406

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

SMILES c1cc(c(c(c1)Cl)Cl)N2CC[NH+](CC2)CCCCCNc3nc(nc(n3)N)N

Canonical_SMILES Nc1nc(NCCCCC[NH+]2CCN(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)/p+1/fC18H27Cl2N8/h23,27H,21-22H2/q+1

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)/p+1

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:55nCCCCCCCCCCCCCCCCCCNNNNN+NNNClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:6.2037,10.1245,0;5.5571,9.3616,0;5.8717,11.0678,0;4.5686,9.5439,0;4.8832,11.2501,0;4.2266,10.4891,0;;.8675,-1.5027,0;1.735,0,0;4.2621,7.8406,0;2.9386,8.9622,0;3.6123,7.0738,0;2.2888,8.1954,0;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;3.922,8.781,0;2.6224,7.2474,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;4.5513,12.1935,0;3.2432,10.6704,0;6.6954,10.0338,0;5.7251,8.8907,0;6.1967,11.4479,0;4.6958,8.0893,0;4.5819,7.4563,0;2.507,9.2147,0;3.1128,9.4309,0;4.0445,6.8225,0;3.4408,6.6041,0;1.8536,7.9492,0;1.97,8.5806,0;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;2.1294,7.1639,0;

Duplicates CHEMBL5191557_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191557_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191557_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191557_p7.sdf

Formula	C₁₈H₂₇Cl₂N₈
MW	426.37
InChIKey	CYVSYTNDELGUJS-LRHIWHLXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	6
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	2.46
logP	4.1997
PSA	110.42
MR	123.933
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	201.60979
PM7_Total_Energy_ev	-4592.09478
PM7_Electronic_Energy_ev	-36801.55069
PM7_Dipole_Debye	7.81365
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.167
PM7_LUMO_Energy_ev	-3.838
PM7_COSMO_Area_square_ang	441.79
PM7_COSMO_Volue_cubic_ang	494.26
PM7_Electron_Affinity_ev	3.838
PM7_Ionization_Energy_ev	11.167
PM7_Energy_Gap_ev	7.329
PM7_Global_Hardness_ev	3.6645
PM7_Global_Softness_ev	0.27288852503752214
PM7_Chemical_Potential_ev	-7.5025
PM7_Electronigativity_ev	7.5025
PM7_Back_Donation_Energy_ev	-0.916125
PM7_Electrophilicity_ev	7.680107279301406
OPENEYE_Name	~{N}2-[5-[4-(2,3-dichlorophenyl)piperazin-1-ium-1-yl]pentyl]-1,3,5-triazine-2,4,6-triamine
SMILES	c1cc(c(c(c1)Cl)Cl)N2CC[NH+](CC2)CCCCCNc3nc(nc(n3)N)N
Canonical_SMILES	Nc1nc(NCCCCC[NH+]2CCN(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)/p+1/fC18H27Cl2N8/h23,27H,21-22H2/q+1
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)/p+1
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:55nCCCCCCCCCCCCCCCCCCNNNNN+NNNClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:6.2037,10.1245,0;5.5571,9.3616,0;5.8717,11.0678,0;4.5686,9.5439,0;4.8832,11.2501,0;4.2266,10.4891,0;;.8675,-1.5027,0;1.735,0,0;4.2621,7.8406,0;2.9386,8.9622,0;3.6123,7.0738,0;2.2888,8.1954,0;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;3.922,8.781,0;2.6224,7.2474,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;4.5513,12.1935,0;3.2432,10.6704,0;6.6954,10.0338,0;5.7251,8.8907,0;6.1967,11.4479,0;4.6958,8.0893,0;4.5819,7.4563,0;2.507,9.2147,0;3.1128,9.4309,0;4.0445,6.8225,0;3.4408,6.6041,0;1.8536,7.9492,0;1.97,8.5806,0;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;2.1294,7.1639,0;
Duplicates	CHEMBL5191557_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191557_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191557_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191557_p7.sdf