CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187745_p0 (2529677)

Formula C₁₀H₇Cl₂F₃N₄

MW 311.1

InChIKey LKILBOKPOXVKLK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.07

logP 3.7519

PSA 56.73

MR 64.0544

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.40511

PM7_Total_Energy_ev -3997.04023

PM7_Electronic_Energy_ev -22647.98911

PM7_Dipole_Debye 6.12207

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.943

PM7_LUMO_Energy_ev -1.994

PM7_COSMO_Area_square_ang 271.55

PM7_COSMO_Volue_cubic_ang 296.02

PM7_Electron_Affinity_ev 1.994

PM7_Ionization_Energy_ev 9.943

PM7_Energy_Gap_ev 7.949

PM7_Global_Hardness_ev 3.9745

PM7_Global_Softness_ev 0.2516039753428104

PM7_Chemical_Potential_ev -5.9685

PM7_Electronigativity_ev 5.9685

PM7_Back_Donation_Energy_ev -0.993625

PM7_Electrophilicity_ev 4.4814432318530635

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

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

Canonical_SMILES NCc1nnn(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

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

AuxInfo 1/0/N:2,1,9,3,8,6,5,4,7,10,18,19,15,16,17,14,11,12,13/E:(13,14,15)/rA:26nCCCCCCCCCCNNNNFFFClClHHHHHHH/rB:d1;;;s1;s2d4;s4d5;d3;s8;s4;s8;d11;s3s5s12;s9;s10;s10;s10;s6;s7;s1;s2;s3;s9;s9;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;-.6684,-3.0253,0;-1.3684,-2.5154,0;

Duplicates CHEMBL5187745_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187745_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187745_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187745_p0.sdf

Formula	C₁₀H₇Cl₂F₃N₄
MW	311.1
InChIKey	LKILBOKPOXVKLK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.07
logP	3.7519
PSA	56.73
MR	64.0544
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.40511
PM7_Total_Energy_ev	-3997.04023
PM7_Electronic_Energy_ev	-22647.98911
PM7_Dipole_Debye	6.12207
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.943
PM7_LUMO_Energy_ev	-1.994
PM7_COSMO_Area_square_ang	271.55
PM7_COSMO_Volue_cubic_ang	296.02
PM7_Electron_Affinity_ev	1.994
PM7_Ionization_Energy_ev	9.943
PM7_Energy_Gap_ev	7.949
PM7_Global_Hardness_ev	3.9745
PM7_Global_Softness_ev	0.2516039753428104
PM7_Chemical_Potential_ev	-5.9685
PM7_Electronigativity_ev	5.9685
PM7_Back_Donation_Energy_ev	-0.993625
PM7_Electrophilicity_ev	4.4814432318530635
OPENEYE_Name	[1-[2,4-dichloro-3-(trifluoromethyl)phenyl]triazol-4-yl]methanamine
SMILES	c1cc(c(c(c1n2cc(nn2)CN)Cl)C(F)(F)F)Cl
Canonical_SMILES	NCc1nnn(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
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
AuxInfo	1/0/N:2,1,9,3,8,6,5,4,7,10,18,19,15,16,17,14,11,12,13/E:(13,14,15)/rA:26nCCCCCCCCCCNNNNFFFClClHHHHHHH/rB:d1;;;s1;s2d4;s4d5;d3;s8;s4;s8;d11;s3s5s12;s9;s10;s10;s10;s6;s7;s1;s2;s3;s9;s9;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;-.6684,-3.0253,0;-1.3684,-2.5154,0;
Duplicates	CHEMBL5187745_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187745_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187745_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187745_p0.sdf