CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188040 (2529980)

Formula C₁₂H₁₀Cl₂F₃N₃O

MW 340.14

InChIKey HRDCXRKUZFKOKS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.19

logP 3.5178

PSA 50.94

MR 72.1228

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.14175

PM7_Total_Energy_ev -4392.55547

PM7_Electronic_Energy_ev -26017.61469

PM7_Dipole_Debye 7.0278

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.055

PM7_LUMO_Energy_ev -1.898

PM7_COSMO_Area_square_ang 308.26

PM7_COSMO_Volue_cubic_ang 335.25

PM7_Electron_Affinity_ev 1.898

PM7_Ionization_Energy_ev 10.055

PM7_Energy_Gap_ev 8.157

PM7_Global_Hardness_ev 4.0785

PM7_Global_Softness_ev 0.245188181929631

PM7_Chemical_Potential_ev -5.9765

PM7_Electronigativity_ev 5.9765

PM7_Back_Donation_Energy_ev -1.019625

PM7_Electrophilicity_ev 4.378883443668015

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

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

Canonical_SMILES OCCCc1nnn(c1)c1ccc(c(c1Cl)C(F)(F)F)Cl

InChI 1/C12H10Cl2F3N3O/c13-8-3-4-9(11(14)10(8)12(15,16)17)20-6-7(18-19-20)2-1-5-21/h3-4,6,21H,1-2,5H2

InChI_3D 1S/C12H10Cl2F3N3O/c13-8-3-4-9(11(14)10(8)12(15,16)17)20-6-7(18-19-20)2-1-5-21/h3-4,6,21H,1-2,5H2

AuxInfo 1/0/N:10,9,2,1,11,3,8,6,5,4,7,12,20,21,17,18,19,13,14,15,16/E:(15,16,17)/rA:31nCCCCCCCCCCCCNNNOFFFClClHHHHHHHHHH/rB:d1;;;s1;s2d4;s4d5;d3;s8;s9;s10;s4;s8;d13;s3s5s14;s11;s12;s12;s12;s6;s7;s1;s2;s3;s9;s9;s10;s10;s11;s11;s16;/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;-.8712,-2.5683,0;-1.46,-3.3765,0;-.9234,3.5984,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-2.0489,-4.1848,0;-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;-1.0559,-3.671,0;-1.8642,-3.0821,0;-1.8461,-4.6418,0;

Duplicates CHEMBL5188040

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188040.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188040.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188040.sdf

Formula	C₁₂H₁₀Cl₂F₃N₃O
MW	340.14
InChIKey	HRDCXRKUZFKOKS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.19
logP	3.5178
PSA	50.94
MR	72.1228
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.14175
PM7_Total_Energy_ev	-4392.55547
PM7_Electronic_Energy_ev	-26017.61469
PM7_Dipole_Debye	7.0278
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.055
PM7_LUMO_Energy_ev	-1.898
PM7_COSMO_Area_square_ang	308.26
PM7_COSMO_Volue_cubic_ang	335.25
PM7_Electron_Affinity_ev	1.898
PM7_Ionization_Energy_ev	10.055
PM7_Energy_Gap_ev	8.157
PM7_Global_Hardness_ev	4.0785
PM7_Global_Softness_ev	0.245188181929631
PM7_Chemical_Potential_ev	-5.9765
PM7_Electronigativity_ev	5.9765
PM7_Back_Donation_Energy_ev	-1.019625
PM7_Electrophilicity_ev	4.378883443668015
OPENEYE_Name	3-[1-[2,4-dichloro-3-(trifluoromethyl)phenyl]triazol-4-yl]propan-1-ol
SMILES	c1cc(c(c(c1n2cc(nn2)CCCO)Cl)C(F)(F)F)Cl
Canonical_SMILES	OCCCc1nnn(c1)c1ccc(c(c1Cl)C(F)(F)F)Cl
InChI	1/C12H10Cl2F3N3O/c13-8-3-4-9(11(14)10(8)12(15,16)17)20-6-7(18-19-20)2-1-5-21/h3-4,6,21H,1-2,5H2
InChI_3D	1S/C12H10Cl2F3N3O/c13-8-3-4-9(11(14)10(8)12(15,16)17)20-6-7(18-19-20)2-1-5-21/h3-4,6,21H,1-2,5H2
AuxInfo	1/0/N:10,9,2,1,11,3,8,6,5,4,7,12,20,21,17,18,19,13,14,15,16/E:(15,16,17)/rA:31nCCCCCCCCCCCCNNNOFFFClClHHHHHHHHHH/rB:d1;;;s1;s2d4;s4d5;d3;s8;s9;s10;s4;s8;d13;s3s5s14;s11;s12;s12;s12;s6;s7;s1;s2;s3;s9;s9;s10;s10;s11;s11;s16;/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;-.8712,-2.5683,0;-1.46,-3.3765,0;-.9234,3.5984,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-2.0489,-4.1848,0;-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;-1.0559,-3.671,0;-1.8642,-3.0821,0;-1.8461,-4.6418,0;
Duplicates	CHEMBL5188040
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188040.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188040.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188040.sdf