CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189276 (2531338)

Formula C₁₀H₅Cl₂F₃N₄O

MW 325.08

InChIKey JRHYCFDLXYGGSF-ZHLVXTBQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.53

logP 3.3921

PSA 73.8

MR 64.4759

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.61515

PM7_Total_Energy_ev -4265.71703

PM7_Electronic_Energy_ev -24015.10204

PM7_Dipole_Debye 2.81956

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.383

PM7_LUMO_Energy_ev -2.118

PM7_COSMO_Area_square_ang 274.28

PM7_COSMO_Volue_cubic_ang 298.01

PM7_Electron_Affinity_ev 2.118

PM7_Ionization_Energy_ev 10.383

PM7_Energy_Gap_ev 8.265

PM7_Global_Hardness_ev 4.1325

PM7_Global_Softness_ev 0.24198427102238354

PM7_Chemical_Potential_ev -6.2505

PM7_Electronigativity_ev 6.2505

PM7_Back_Donation_Energy_ev -1.033125

PM7_Electrophilicity_ev 4.727011524500908

OPENEYE_Name 1-[2,4-dichloro-3-(trifluoromethyl)phenyl]triazole-4-carboxamide

SMILES c1cc(c(c(c1n2cc(nn2)C(=O)N)Cl)C(F)(F)F)Cl

Canonical_SMILES NC(=O)c1nnn(c1)c1ccc(c(c1Cl)C(F)(F)F)Cl

InChI 1/C10H5Cl2F3N4O/c11-4-1-2-6(8(12)7(4)10(13,14)15)19-3-5(9(16)20)17-18-19/h1-3H,(H2,16,20)/f/h16H2

InChI_3D 1S/C10H5Cl2F3N4O/c11-4-1-2-6(8(12)7(4)10(13,14)15)19-3-5(9(16)20)17-18-19/h1-3H,(H2,16,20)

AuxInfo 1/1/N:2,1,3,6,8,5,4,7,9,10,19,20,16,17,18,14,11,12,13,15/E:(13,14,15)/F:m/E:m/rA:25nCCCCCCCCCCNNNNOFFFClClHHHHH/rB:d1;;;s1;s2d4;s4d5;d3;s8;s4;s8;d11;s3s5s12;s9;d9;s10;s10;s10;s6;s7;s1;s2;s3;s14;s14;/rC:1.677,2.0922,0;1.6755,3.0922,0;;-.0596,3.0946,0;.8058,1.5908,0;.8117,3.5959,0;-.067,2.0895,0;.3065,-.9518,0;-.2823,-1.76,0;-.9234,3.5984,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;.1232,-2.6741,0;-1.2767,-1.6542,0;-1.4272,2.7345,0;-.4196,4.4622,0;-1.7873,4.1021,0;.8145,4.5959,0;-.9337,1.5907,0;2.11,1.8422,0;2.1089,3.3416,0;-.4756,.1543,0;.6204,-2.727,0;-.1712,-3.0782,0;

Duplicates CHEMBL5189276

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189276.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189276.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189276.sdf

Formula	C₁₀H₅Cl₂F₃N₄O
MW	325.08
InChIKey	JRHYCFDLXYGGSF-ZHLVXTBQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.53
logP	3.3921
PSA	73.8
MR	64.4759
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.61515
PM7_Total_Energy_ev	-4265.71703
PM7_Electronic_Energy_ev	-24015.10204
PM7_Dipole_Debye	2.81956
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.383
PM7_LUMO_Energy_ev	-2.118
PM7_COSMO_Area_square_ang	274.28
PM7_COSMO_Volue_cubic_ang	298.01
PM7_Electron_Affinity_ev	2.118
PM7_Ionization_Energy_ev	10.383
PM7_Energy_Gap_ev	8.265
PM7_Global_Hardness_ev	4.1325
PM7_Global_Softness_ev	0.24198427102238354
PM7_Chemical_Potential_ev	-6.2505
PM7_Electronigativity_ev	6.2505
PM7_Back_Donation_Energy_ev	-1.033125
PM7_Electrophilicity_ev	4.727011524500908
OPENEYE_Name	1-[2,4-dichloro-3-(trifluoromethyl)phenyl]triazole-4-carboxamide
SMILES	c1cc(c(c(c1n2cc(nn2)C(=O)N)Cl)C(F)(F)F)Cl
Canonical_SMILES	NC(=O)c1nnn(c1)c1ccc(c(c1Cl)C(F)(F)F)Cl
InChI	1/C10H5Cl2F3N4O/c11-4-1-2-6(8(12)7(4)10(13,14)15)19-3-5(9(16)20)17-18-19/h1-3H,(H2,16,20)/f/h16H2
InChI_3D	1S/C10H5Cl2F3N4O/c11-4-1-2-6(8(12)7(4)10(13,14)15)19-3-5(9(16)20)17-18-19/h1-3H,(H2,16,20)
AuxInfo	1/1/N:2,1,3,6,8,5,4,7,9,10,19,20,16,17,18,14,11,12,13,15/E:(13,14,15)/F:m/E:m/rA:25nCCCCCCCCCCNNNNOFFFClClHHHHH/rB:d1;;;s1;s2d4;s4d5;d3;s8;s4;s8;d11;s3s5s12;s9;d9;s10;s10;s10;s6;s7;s1;s2;s3;s14;s14;/rC:1.677,2.0922,0;1.6755,3.0922,0;;-.0596,3.0946,0;.8058,1.5908,0;.8117,3.5959,0;-.067,2.0895,0;.3065,-.9518,0;-.2823,-1.76,0;-.9234,3.5984,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;.1232,-2.6741,0;-1.2767,-1.6542,0;-1.4272,2.7345,0;-.4196,4.4622,0;-1.7873,4.1021,0;.8145,4.5959,0;-.9337,1.5907,0;2.11,1.8422,0;2.1089,3.3416,0;-.4756,.1543,0;.6204,-2.727,0;-.1712,-3.0782,0;
Duplicates	CHEMBL5189276
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189276.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189276.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189276.sdf