CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194270_p7 (2536874)

Formula C₁₉H₂₉Cl₂N₈

MW 440.4

InChIKey FZRJIKQGMGQNFB-UTXGVKSTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 9

Unbranched_Chain 7

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 2.95

logP 4.5898

PSA 110.42

MR 128.74

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 176.594

PM7_Total_Energy_ev -4742.43386

PM7_Electronic_Energy_ev -44864.89126

PM7_Dipole_Debye 10.38895

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.698

PM7_LUMO_Energy_ev -3.406

PM7_COSMO_Area_square_ang 400.29

PM7_COSMO_Volue_cubic_ang 526.04

PM7_Electron_Affinity_ev 3.406

PM7_Ionization_Energy_ev 11.698

PM7_Energy_Gap_ev 8.292

PM7_Global_Hardness_ev 4.146

PM7_Global_Softness_ev 0.241196333815726

PM7_Chemical_Potential_ev -7.552

PM7_Electronigativity_ev 7.552

PM7_Back_Donation_Energy_ev -1.0365

PM7_Electrophilicity_ev 6.878039556198746

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

SMILES c1cc(c(c(c1)Cl)Cl)N2CC[NH+](CC2)CCCCCCNc3nc(nc(n3)N)N

Canonical_SMILES Nc1nc(NCCCCCC[NH+]2CCN(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)/p+1/fC19H29Cl2N8/h24,28H,22-23H2/q+1

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)/p+1

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:58nCCCCCCCCCCCCCCCCCCCNNNNN+NNNClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:6.2066,11.1245,0;5.56,10.3616,0;5.8747,12.0678,0;4.5715,10.5439,0;4.8861,12.2501,0;4.2295,11.4891,0;;.8675,-1.5027,0;1.735,0,0;4.265,8.8406,0;2.9415,9.9622,0;3.6152,8.0738,0;2.2917,9.1954,0;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;3.925,9.781,0;2.6254,8.2474,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;4.5543,13.1934,0;3.2461,11.6704,0;6.6983,11.0338,0;5.728,9.8907,0;6.1996,12.4479,0;4.6988,9.0893,0;4.5849,8.4563,0;2.51,10.2147,0;3.1157,10.4308,0;4.0475,7.8225,0;3.4437,7.6041,0;1.8566,8.9492,0;1.9729,9.5806,0;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;2.1324,8.1639,0;

Duplicates CHEMBL5194270_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194270_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194270_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194270_p7.sdf

Formula	C₁₉H₂₉Cl₂N₈
MW	440.4
InChIKey	FZRJIKQGMGQNFB-UTXGVKSTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	9
Unbranched_Chain	7
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	2.95
logP	4.5898
PSA	110.42
MR	128.74
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	176.594
PM7_Total_Energy_ev	-4742.43386
PM7_Electronic_Energy_ev	-44864.89126
PM7_Dipole_Debye	10.38895
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.698
PM7_LUMO_Energy_ev	-3.406
PM7_COSMO_Area_square_ang	400.29
PM7_COSMO_Volue_cubic_ang	526.04
PM7_Electron_Affinity_ev	3.406
PM7_Ionization_Energy_ev	11.698
PM7_Energy_Gap_ev	8.292
PM7_Global_Hardness_ev	4.146
PM7_Global_Softness_ev	0.241196333815726
PM7_Chemical_Potential_ev	-7.552
PM7_Electronigativity_ev	7.552
PM7_Back_Donation_Energy_ev	-1.0365
PM7_Electrophilicity_ev	6.878039556198746
OPENEYE_Name	~{N}2-[6-[4-(2,3-dichlorophenyl)piperazin-1-ium-1-yl]hexyl]-1,3,5-triazine-2,4,6-triamine
SMILES	c1cc(c(c(c1)Cl)Cl)N2CC[NH+](CC2)CCCCCCNc3nc(nc(n3)N)N
Canonical_SMILES	Nc1nc(NCCCCCC[NH+]2CCN(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)/p+1/fC19H29Cl2N8/h24,28H,22-23H2/q+1
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)/p+1
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:58nCCCCCCCCCCCCCCCCCCCNNNNN+NNNClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:6.2066,11.1245,0;5.56,10.3616,0;5.8747,12.0678,0;4.5715,10.5439,0;4.8861,12.2501,0;4.2295,11.4891,0;;.8675,-1.5027,0;1.735,0,0;4.265,8.8406,0;2.9415,9.9622,0;3.6152,8.0738,0;2.2917,9.1954,0;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;3.925,9.781,0;2.6254,8.2474,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;4.5543,13.1934,0;3.2461,11.6704,0;6.6983,11.0338,0;5.728,9.8907,0;6.1996,12.4479,0;4.6988,9.0893,0;4.5849,8.4563,0;2.51,10.2147,0;3.1157,10.4308,0;4.0475,7.8225,0;3.4437,7.6041,0;1.8566,8.9492,0;1.9729,9.5806,0;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;2.1324,8.1639,0;
Duplicates	CHEMBL5194270_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194270_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194270_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194270_p7.sdf