CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197210 (2540070)

Formula C₁₁H₈Cl₂F₃N₃O

MW 326.11

InChIKey ZIHCLWZDEAFGGI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 3

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 3.04

logP 3.1277

PSA 50.94

MR 67.3158

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.59736

PM7_Total_Energy_ev -4242.61102

PM7_Electronic_Energy_ev -24546.44814

PM7_Dipole_Debye 6.05248

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.978

PM7_LUMO_Energy_ev -1.825

PM7_COSMO_Area_square_ang 286.04

PM7_COSMO_Volue_cubic_ang 312.34

PM7_Electron_Affinity_ev 1.825

PM7_Ionization_Energy_ev 9.978

PM7_Energy_Gap_ev 8.153

PM7_Global_Hardness_ev 4.0765

PM7_Global_Softness_ev 0.24530847540782533

PM7_Chemical_Potential_ev -5.9015

PM7_Electronigativity_ev 5.9015

PM7_Back_Donation_Energy_ev -1.019125

PM7_Electrophilicity_ev 4.271765270452594

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

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

Canonical_SMILES OCCc1nnn(c1)c1ccc(c(c1Cl)C(F)(F)F)Cl

InChI 1/C11H8Cl2F3N3O/c12-7-1-2-8(10(13)9(7)11(14,15)16)19-5-6(3-4-20)17-18-19/h1-2,5,20H,3-4H2

InChI_3D 1S/C11H8Cl2F3N3O/c12-7-1-2-8(10(13)9(7)11(14,15)16)19-5-6(3-4-20)17-18-19/h1-2,5,20H,3-4H2

AuxInfo 1/0/N:2,1,9,10,3,8,6,5,4,7,11,19,20,16,17,18,12,13,14,15/E:(14,15,16)/rA:28nCCCCCCCCCCCNNNOFFFClClHHHHHHHH/rB:d1;;;s1;s2d4;s4d5;d3;s8;s9;s4;s8;d12;s3s5s13;s10;s11;s11;s11;s6;s7;s1;s2;s3;s9;s9;s10;s10;s15;/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;-.9234,3.5984,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-1.46,-3.3765,0;-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;-1.2573,-3.8336,0;

Duplicates CHEMBL5197210

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197210.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197210.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197210.sdf

Formula	C₁₁H₈Cl₂F₃N₃O
MW	326.11
InChIKey	ZIHCLWZDEAFGGI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	3
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	3.04
logP	3.1277
PSA	50.94
MR	67.3158
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.59736
PM7_Total_Energy_ev	-4242.61102
PM7_Electronic_Energy_ev	-24546.44814
PM7_Dipole_Debye	6.05248
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.978
PM7_LUMO_Energy_ev	-1.825
PM7_COSMO_Area_square_ang	286.04
PM7_COSMO_Volue_cubic_ang	312.34
PM7_Electron_Affinity_ev	1.825
PM7_Ionization_Energy_ev	9.978
PM7_Energy_Gap_ev	8.153
PM7_Global_Hardness_ev	4.0765
PM7_Global_Softness_ev	0.24530847540782533
PM7_Chemical_Potential_ev	-5.9015
PM7_Electronigativity_ev	5.9015
PM7_Back_Donation_Energy_ev	-1.019125
PM7_Electrophilicity_ev	4.271765270452594
OPENEYE_Name	2-[1-[2,4-dichloro-3-(trifluoromethyl)phenyl]triazol-4-yl]ethanol
SMILES	c1cc(c(c(c1n2cc(nn2)CCO)Cl)C(F)(F)F)Cl
Canonical_SMILES	OCCc1nnn(c1)c1ccc(c(c1Cl)C(F)(F)F)Cl
InChI	1/C11H8Cl2F3N3O/c12-7-1-2-8(10(13)9(7)11(14,15)16)19-5-6(3-4-20)17-18-19/h1-2,5,20H,3-4H2
InChI_3D	1S/C11H8Cl2F3N3O/c12-7-1-2-8(10(13)9(7)11(14,15)16)19-5-6(3-4-20)17-18-19/h1-2,5,20H,3-4H2
AuxInfo	1/0/N:2,1,9,10,3,8,6,5,4,7,11,19,20,16,17,18,12,13,14,15/E:(14,15,16)/rA:28nCCCCCCCCCCCNNNOFFFClClHHHHHHHH/rB:d1;;;s1;s2d4;s4d5;d3;s8;s9;s4;s8;d12;s3s5s13;s10;s11;s11;s11;s6;s7;s1;s2;s3;s9;s9;s10;s10;s15;/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;-.9234,3.5984,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-1.46,-3.3765,0;-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;-1.2573,-3.8336,0;
Duplicates	CHEMBL5197210
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197210.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197210.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197210.sdf