CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187745_p7 (2529678)

Formula C₁₀H₈Cl₂F₃N₄

MW 312.11

InChIKey LKILBOKPOXVKLK-MXTDQIJUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 27

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.73

logP 2.3348

PSA 58.35

MR 65.3121

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 78.08159

PM7_Total_Energy_ev -4003.84267

PM7_Electronic_Energy_ev -22920.28341

PM7_Dipole_Debye 27.6122

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.677

PM7_LUMO_Energy_ev -4.54

PM7_COSMO_Area_square_ang 273.2

PM7_COSMO_Volue_cubic_ang 295.83

PM7_Electron_Affinity_ev 4.54

PM7_Ionization_Energy_ev 12.677

PM7_Energy_Gap_ev 8.137

PM7_Global_Hardness_ev 4.0685

PM7_Global_Softness_ev 0.24579083200196633

PM7_Chemical_Potential_ev -8.6085

PM7_Electronigativity_ev 8.6085

PM7_Back_Donation_Energy_ev -1.017125

PM7_Electrophilicity_ev 9.107321156445865

OPENEYE_Name [1-[2,4-dichloro-3-(trifluoromethyl)phenyl]triazol-4-yl]methylammonium

SMILES c1cc(c(c(c1n2cc(nn2)C[NH3+])Cl)C(F)(F)F)Cl

Canonical_SMILES [NH3+]Cc1nnn(c1)c1ccc(c(c1Cl)C(F)(F)F)Cl

InChI 1/C10H7Cl2F3N4/c11-6-1-2-7(9(12)8(6)10(13,14)15)19-4-5(3-16)17-18-19/h1-2,4H,3,16H2/p+1/fC10H8Cl2F3N4/h16H/q+1

InChI_3D 1S/C10H7Cl2F3N4/c11-6-1-2-7(9(12)8(6)10(13,14)15)19-4-5(3-16)17-18-19/h1-2,4H,3,16H2/p+1

AuxInfo 1/1/N:2,1,9,3,8,6,5,4,7,10,18,19,15,16,17,14,11,12,13/E:(13,14,15)/F:m/E:m/rA:27nCCCCCCCCCCNNNN+FFFClClHHHHHHHH/rB:d1;;;s1;s2d4;s4d5;d3;s8;s4;s8;d11;s3s5s12;s9;s10;s10;s10;s6;s7;s1;s2;s3;s9;s9;s14;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;-.8712,-2.5683,0;-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;-.4671,-2.8627,0;-1.2753,-2.2739,0;-1.1656,-2.9724,0;

Duplicates CHEMBL5187745_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187745_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187745_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187745_p7.sdf

Formula	C₁₀H₈Cl₂F₃N₄
MW	312.11
InChIKey	LKILBOKPOXVKLK-MXTDQIJUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	27
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.73
logP	2.3348
PSA	58.35
MR	65.3121
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	78.08159
PM7_Total_Energy_ev	-4003.84267
PM7_Electronic_Energy_ev	-22920.28341
PM7_Dipole_Debye	27.6122
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.677
PM7_LUMO_Energy_ev	-4.54
PM7_COSMO_Area_square_ang	273.2
PM7_COSMO_Volue_cubic_ang	295.83
PM7_Electron_Affinity_ev	4.54
PM7_Ionization_Energy_ev	12.677
PM7_Energy_Gap_ev	8.137
PM7_Global_Hardness_ev	4.0685
PM7_Global_Softness_ev	0.24579083200196633
PM7_Chemical_Potential_ev	-8.6085
PM7_Electronigativity_ev	8.6085
PM7_Back_Donation_Energy_ev	-1.017125
PM7_Electrophilicity_ev	9.107321156445865
OPENEYE_Name	[1-[2,4-dichloro-3-(trifluoromethyl)phenyl]triazol-4-yl]methylammonium
SMILES	c1cc(c(c(c1n2cc(nn2)C[NH3+])Cl)C(F)(F)F)Cl
Canonical_SMILES	[NH3+]Cc1nnn(c1)c1ccc(c(c1Cl)C(F)(F)F)Cl
InChI	1/C10H7Cl2F3N4/c11-6-1-2-7(9(12)8(6)10(13,14)15)19-4-5(3-16)17-18-19/h1-2,4H,3,16H2/p+1/fC10H8Cl2F3N4/h16H/q+1
InChI_3D	1S/C10H7Cl2F3N4/c11-6-1-2-7(9(12)8(6)10(13,14)15)19-4-5(3-16)17-18-19/h1-2,4H,3,16H2/p+1
AuxInfo	1/1/N:2,1,9,3,8,6,5,4,7,10,18,19,15,16,17,14,11,12,13/E:(13,14,15)/F:m/E:m/rA:27nCCCCCCCCCCNNNN+FFFClClHHHHHHHH/rB:d1;;;s1;s2d4;s4d5;d3;s8;s4;s8;d11;s3s5s12;s9;s10;s10;s10;s6;s7;s1;s2;s3;s9;s9;s14;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;-.8712,-2.5683,0;-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;-.4671,-2.8627,0;-1.2753,-2.2739,0;-1.1656,-2.9724,0;
Duplicates	CHEMBL5187745_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187745_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187745_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187745_p7.sdf