CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194024 (2536585)

Formula C₁₀H₆Cl₂F₃N₃

MW 296.08

InChIKey NZTJXECZBYZKHM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.74

logP 3.9013

PSA 30.71

MR 61.347

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.7886

PM7_Total_Energy_ev -3797.56389

PM7_Electronic_Energy_ev -20845.48966

PM7_Dipole_Debye 6.92394

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.999

PM7_LUMO_Energy_ev -1.875

PM7_COSMO_Area_square_ang 257.58

PM7_COSMO_Volue_cubic_ang 279.31

PM7_Electron_Affinity_ev 1.875

PM7_Ionization_Energy_ev 9.999

PM7_Energy_Gap_ev 8.124

PM7_Global_Hardness_ev 4.062

PM7_Global_Softness_ev 0.24618414574101427

PM7_Chemical_Potential_ev -5.937

PM7_Electronigativity_ev 5.937

PM7_Back_Donation_Energy_ev -1.0155

PM7_Electrophilicity_ev 4.338745568685376

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

SMILES c1cc(c(c(c1n2cc(nn2)C)Cl)C(F)(F)F)Cl

Canonical_SMILES Cc1nnn(c1)c1ccc(c(c1Cl)C(F)(F)F)Cl

InChI 1/C10H6Cl2F3N3/c1-5-4-18(17-16-5)7-3-2-6(11)8(9(7)12)10(13,14)15/h2-4H,1H3

InChI_3D 1S/C10H6Cl2F3N3/c1-5-4-18(17-16-5)7-3-2-6(11)8(9(7)12)10(13,14)15/h2-4H,1H3

AuxInfo 1/0/N:9,2,1,3,8,6,5,4,7,10,17,18,14,15,16,11,12,13/E:(13,14,15)/rA:24nCCCCCCCCCCNNNFFFClClHHHHHH/rB:d1;;;s1;s2d4;s4d5;d3;s8;s4;s8;d11;s3s5s12;s10;s10;s10;s6;s7;s1;s2;s3;s9;s9;s9;/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;-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;.1218,-2.0545,0;-.6865,-1.4656,0;-.5768,-2.1642,0;

Duplicates CHEMBL5194024

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194024.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194024.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194024.sdf

Formula	C₁₀H₆Cl₂F₃N₃
MW	296.08
InChIKey	NZTJXECZBYZKHM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.74
logP	3.9013
PSA	30.71
MR	61.347
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.7886
PM7_Total_Energy_ev	-3797.56389
PM7_Electronic_Energy_ev	-20845.48966
PM7_Dipole_Debye	6.92394
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.999
PM7_LUMO_Energy_ev	-1.875
PM7_COSMO_Area_square_ang	257.58
PM7_COSMO_Volue_cubic_ang	279.31
PM7_Electron_Affinity_ev	1.875
PM7_Ionization_Energy_ev	9.999
PM7_Energy_Gap_ev	8.124
PM7_Global_Hardness_ev	4.062
PM7_Global_Softness_ev	0.24618414574101427
PM7_Chemical_Potential_ev	-5.937
PM7_Electronigativity_ev	5.937
PM7_Back_Donation_Energy_ev	-1.0155
PM7_Electrophilicity_ev	4.338745568685376
OPENEYE_Name	1-[2,4-dichloro-3-(trifluoromethyl)phenyl]-4-methyl-triazole
SMILES	c1cc(c(c(c1n2cc(nn2)C)Cl)C(F)(F)F)Cl
Canonical_SMILES	Cc1nnn(c1)c1ccc(c(c1Cl)C(F)(F)F)Cl
InChI	1/C10H6Cl2F3N3/c1-5-4-18(17-16-5)7-3-2-6(11)8(9(7)12)10(13,14)15/h2-4H,1H3
InChI_3D	1S/C10H6Cl2F3N3/c1-5-4-18(17-16-5)7-3-2-6(11)8(9(7)12)10(13,14)15/h2-4H,1H3
AuxInfo	1/0/N:9,2,1,3,8,6,5,4,7,10,17,18,14,15,16,11,12,13/E:(13,14,15)/rA:24nCCCCCCCCCCNNNFFFClClHHHHHH/rB:d1;;;s1;s2d4;s4d5;d3;s8;s4;s8;d11;s3s5s12;s10;s10;s10;s6;s7;s1;s2;s3;s9;s9;s9;/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;-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;.1218,-2.0545,0;-.6865,-1.4656,0;-.5768,-2.1642,0;
Duplicates	CHEMBL5194024
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194024.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194024.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194024.sdf