CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192721 (2535144)

Formula C₁₅H₁₀Cl₂F₃N₇O

MW 432.2

InChIKey XHEQMYDXSRBDJN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.38

logP 3.6656

PSA 98.48

MR 93.7532

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.47188

PM7_Total_Energy_ev -5504.23548

PM7_Electronic_Energy_ev -38325.64193

PM7_Dipole_Debye 1.25889

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.35

PM7_LUMO_Energy_ev -2.217

PM7_COSMO_Area_square_ang 375.61

PM7_COSMO_Volue_cubic_ang 436.76

PM7_Electron_Affinity_ev 2.217

PM7_Ionization_Energy_ev 9.35

PM7_Energy_Gap_ev 7.133

PM7_Global_Hardness_ev 3.5665

PM7_Global_Softness_ev 0.28038693396887704

PM7_Chemical_Potential_ev -5.7835

PM7_Electronigativity_ev 5.7835

PM7_Back_Donation_Energy_ev -0.891625

PM7_Electrophilicity_ev 4.689313367447077

OPENEYE_Name 1-[1-(4,6-dichloro-1,3,5-triazin-2-yl)-5-[[4-(trifluoromethyl)phenyl]methylamino]triazol-4-yl]ethanone

SMILES c1cc(ccc1CNc2c(nnn2c3nc(nc(n3)Cl)Cl)C(=O)C)C(F)(F)F

Canonical_SMILES Clc1nc(Cl)nc(n1)n1nnc(c1NCc1ccc(cc1)C(F)(F)F)C(=O)C

InChI 1/C15H10Cl2F3N7O/c1-7(28)10-11(21-6-8-2-4-9(5-3-8)15(18,19)20)27(26-25-10)14-23-12(16)22-13(17)24-14/h2-5,21H,6H2,1H3

InChI_3D 1S/C15H10Cl2F3N7O/c1-7(28)10-11(21-6-8-2-4-9(5-3-8)15(18,19)20)27(26-25-10)14-23-12(16)22-13(17)24-14/h2-5,21H,6H2,1H3

AuxInfo 1/0/N:13,1,2,3,4,14,12,5,6,7,8,10,11,9,15,27,28,24,25,26,22,19,17,18,16,20,21,23/E:(2,3)(4,5)(12,13)(16,17)(18,19,20)(23,24)/rA:38nCCCCCCCCCCCCCCCNNNNNNNOFFFClClHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;;;s7;s12;s5;s6;s7;d9s10;s9d11;d10s11;d16;s8s9s20;s8s14;d12;s15;s15;s15;s10;s11;s1;s2;s3;s4;s13;s13;s13;s14;s14;s22;/rC:-1.0505,4.9252,0;.6459,5.2891,0;-1.2613,5.9081,0;.4351,6.2719,0;-.098,4.6207,0;-.5196,6.5864,0;-1.9547,1.7009,0;-.9769,1.4918,0;;.8675,-1.5027,0;1.735,0,0;-2.3616,2.6144,0;-3.3561,2.7188,0;.1117,3.643,0;-.7293,7.5642,0;-2.4543,.8329,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-1.7848,.0879,0;-.8675,.4974,0;.3214,2.6652,0;-1.7739,3.4235,0;-1.707,7.3545,0;.2485,7.7739,0;-.939,8.5419,0;.8675,-2.5027,0;2.6025,.4974,0;-1.421,4.5895,0;1.1215,5.1348,0;-1.7376,6.0603,0;.8071,6.6061,0;-3.4083,2.2216,0;-3.3039,3.2161,0;-3.8534,2.771,0;.6006,3.7478,0;-.3771,3.5381,0;.7973,2.5116,0;

Duplicates CHEMBL5192721

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192721.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192721.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192721.sdf

Formula	C₁₅H₁₀Cl₂F₃N₇O
MW	432.2
InChIKey	XHEQMYDXSRBDJN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.38
logP	3.6656
PSA	98.48
MR	93.7532
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.47188
PM7_Total_Energy_ev	-5504.23548
PM7_Electronic_Energy_ev	-38325.64193
PM7_Dipole_Debye	1.25889
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.35
PM7_LUMO_Energy_ev	-2.217
PM7_COSMO_Area_square_ang	375.61
PM7_COSMO_Volue_cubic_ang	436.76
PM7_Electron_Affinity_ev	2.217
PM7_Ionization_Energy_ev	9.35
PM7_Energy_Gap_ev	7.133
PM7_Global_Hardness_ev	3.5665
PM7_Global_Softness_ev	0.28038693396887704
PM7_Chemical_Potential_ev	-5.7835
PM7_Electronigativity_ev	5.7835
PM7_Back_Donation_Energy_ev	-0.891625
PM7_Electrophilicity_ev	4.689313367447077
OPENEYE_Name	1-[1-(4,6-dichloro-1,3,5-triazin-2-yl)-5-[[4-(trifluoromethyl)phenyl]methylamino]triazol-4-yl]ethanone
SMILES	c1cc(ccc1CNc2c(nnn2c3nc(nc(n3)Cl)Cl)C(=O)C)C(F)(F)F
Canonical_SMILES	Clc1nc(Cl)nc(n1)n1nnc(c1NCc1ccc(cc1)C(F)(F)F)C(=O)C
InChI	1/C15H10Cl2F3N7O/c1-7(28)10-11(21-6-8-2-4-9(5-3-8)15(18,19)20)27(26-25-10)14-23-12(16)22-13(17)24-14/h2-5,21H,6H2,1H3
InChI_3D	1S/C15H10Cl2F3N7O/c1-7(28)10-11(21-6-8-2-4-9(5-3-8)15(18,19)20)27(26-25-10)14-23-12(16)22-13(17)24-14/h2-5,21H,6H2,1H3
AuxInfo	1/0/N:13,1,2,3,4,14,12,5,6,7,8,10,11,9,15,27,28,24,25,26,22,19,17,18,16,20,21,23/E:(2,3)(4,5)(12,13)(16,17)(18,19,20)(23,24)/rA:38nCCCCCCCCCCCCCCCNNNNNNNOFFFClClHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;;;s7;s12;s5;s6;s7;d9s10;s9d11;d10s11;d16;s8s9s20;s8s14;d12;s15;s15;s15;s10;s11;s1;s2;s3;s4;s13;s13;s13;s14;s14;s22;/rC:-1.0505,4.9252,0;.6459,5.2891,0;-1.2613,5.9081,0;.4351,6.2719,0;-.098,4.6207,0;-.5196,6.5864,0;-1.9547,1.7009,0;-.9769,1.4918,0;;.8675,-1.5027,0;1.735,0,0;-2.3616,2.6144,0;-3.3561,2.7188,0;.1117,3.643,0;-.7293,7.5642,0;-2.4543,.8329,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-1.7848,.0879,0;-.8675,.4974,0;.3214,2.6652,0;-1.7739,3.4235,0;-1.707,7.3545,0;.2485,7.7739,0;-.939,8.5419,0;.8675,-2.5027,0;2.6025,.4974,0;-1.421,4.5895,0;1.1215,5.1348,0;-1.7376,6.0603,0;.8071,6.6061,0;-3.4083,2.2216,0;-3.3039,3.2161,0;-3.8534,2.771,0;.6006,3.7478,0;-.3771,3.5381,0;.7973,2.5116,0;
Duplicates	CHEMBL5192721
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192721.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192721.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192721.sdf