CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194030 (2536592)

Formula C₈H₃Cl₂F₃N₄

MW 283.04

InChIKey IWICKJUITQVJQR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.89

logP 2.9879

PSA 43.6

MR 54.176

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.8294

PM7_Total_Energy_ev -3696.99016

PM7_Electronic_Energy_ev -19272.42644

PM7_Dipole_Debye 4.99191

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.388

PM7_LUMO_Energy_ev -2.286

PM7_COSMO_Area_square_ang 236.01

PM7_COSMO_Volue_cubic_ang 254.67

PM7_Electron_Affinity_ev 2.286

PM7_Ionization_Energy_ev 10.388

PM7_Energy_Gap_ev 8.102

PM7_Global_Hardness_ev 4.051

PM7_Global_Softness_ev 0.24685262898049865

PM7_Chemical_Potential_ev -6.337

PM7_Electronigativity_ev 6.337

PM7_Back_Donation_Energy_ev -1.01275

PM7_Electrophilicity_ev 4.956500740557887

OPENEYE_Name 3,5-dichloro-2-(triazol-1-yl)-4-(trifluoromethyl)pyridine

SMILES c1cn(nn1)c2c(c(c(cn2)Cl)C(F)(F)F)Cl

Canonical_SMILES Clc1cnc(c(c1C(F)(F)F)Cl)n1nncc1

InChI 1/C8H3Cl2F3N4/c9-4-3-14-7(17-2-1-15-16-17)6(10)5(4)8(11,12)13/h1-3H

InChI_3D 1S/C8H3Cl2F3N4/c9-4-3-14-7(17-2-1-15-16-17)6(10)5(4)8(11,12)13/h1-3H

AuxInfo 1/0/N:1,3,2,5,4,6,7,8,16,17,13,14,15,9,10,11,12/E:(11,12,13)/rA:20nCCCCCCCCNNNNFFFClClHHH/rB:;d1;;d2s4;d4;s6;s4;s2d7;s1;d10;s3s7s11;s8;s8;s8;s5;s6;s1;s2;s3;/rC:3.3228,2.3306,0;-.8675,1.5027,0;2.6485,1.5923,0;;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;0,-1,0;0,2.0104,0;2.826,3.2002,0;1.8449,2.9987,0;1.735,2.0001,0;1,-1,0;-1,-1,0;0,-2,0;-1.7328,-.0038,0;1.7328,-.0038,0;3.8198,2.2755,0;-1.3012,1.7514,0;2.7504,1.1028,0;

Duplicates CHEMBL5194030

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194030.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194030.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194030.sdf

Formula	C₈H₃Cl₂F₃N₄
MW	283.04
InChIKey	IWICKJUITQVJQR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.89
logP	2.9879
PSA	43.6
MR	54.176
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.8294
PM7_Total_Energy_ev	-3696.99016
PM7_Electronic_Energy_ev	-19272.42644
PM7_Dipole_Debye	4.99191
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.388
PM7_LUMO_Energy_ev	-2.286
PM7_COSMO_Area_square_ang	236.01
PM7_COSMO_Volue_cubic_ang	254.67
PM7_Electron_Affinity_ev	2.286
PM7_Ionization_Energy_ev	10.388
PM7_Energy_Gap_ev	8.102
PM7_Global_Hardness_ev	4.051
PM7_Global_Softness_ev	0.24685262898049865
PM7_Chemical_Potential_ev	-6.337
PM7_Electronigativity_ev	6.337
PM7_Back_Donation_Energy_ev	-1.01275
PM7_Electrophilicity_ev	4.956500740557887
OPENEYE_Name	3,5-dichloro-2-(triazol-1-yl)-4-(trifluoromethyl)pyridine
SMILES	c1cn(nn1)c2c(c(c(cn2)Cl)C(F)(F)F)Cl
Canonical_SMILES	Clc1cnc(c(c1C(F)(F)F)Cl)n1nncc1
InChI	1/C8H3Cl2F3N4/c9-4-3-14-7(17-2-1-15-16-17)6(10)5(4)8(11,12)13/h1-3H
InChI_3D	1S/C8H3Cl2F3N4/c9-4-3-14-7(17-2-1-15-16-17)6(10)5(4)8(11,12)13/h1-3H
AuxInfo	1/0/N:1,3,2,5,4,6,7,8,16,17,13,14,15,9,10,11,12/E:(11,12,13)/rA:20nCCCCCCCCNNNNFFFClClHHH/rB:;d1;;d2s4;d4;s6;s4;s2d7;s1;d10;s3s7s11;s8;s8;s8;s5;s6;s1;s2;s3;/rC:3.3228,2.3306,0;-.8675,1.5027,0;2.6485,1.5923,0;;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;0,-1,0;0,2.0104,0;2.826,3.2002,0;1.8449,2.9987,0;1.735,2.0001,0;1,-1,0;-1,-1,0;0,-2,0;-1.7328,-.0038,0;1.7328,-.0038,0;3.8198,2.2755,0;-1.3012,1.7514,0;2.7504,1.1028,0;
Duplicates	CHEMBL5194030
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194030.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194030.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194030.sdf