CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186008 (2527824)

Formula C₁₄H₇F₆N₃S

MW 363.29

InChIKey XNGJAXKEBDWONY-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.89

logP 5.5455

PSA 66.05

MR 76.9627

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -205.77723

PM7_Total_Energy_ev -5343.18657

PM7_Electronic_Energy_ev -31376.38565

PM7_Dipole_Debye 7.48991

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.156

PM7_LUMO_Energy_ev -2.074

PM7_COSMO_Area_square_ang 322.08

PM7_COSMO_Volue_cubic_ang 351.1

PM7_Electron_Affinity_ev 2.074

PM7_Ionization_Energy_ev 9.156

PM7_Energy_Gap_ev 7.082

PM7_Global_Hardness_ev 3.541

PM7_Global_Softness_ev 0.2824060999717594

PM7_Chemical_Potential_ev -5.615

PM7_Electronigativity_ev 5.615

PM7_Back_Donation_Energy_ev -0.88525

PM7_Electrophilicity_ev 4.451881530641062

OPENEYE_Name ~{N}-[2,7-bis(trifluoromethyl)-4-quinolyl]thiazol-2-amine

SMILES c1cc(cc2c1c(cc(n2)C(F)(F)F)Nc3nccs3)C(F)(F)F

Canonical_SMILES FC(c1cc(Nc2nccs2)c2c(n1)cc(cc2)C(F)(F)F)(F)F

InChI 1/C14H7F6N3S/c15-13(16,17)7-1-2-8-9(5-7)22-11(14(18,19)20)6-10(8)23-12-21-3-4-24-12/h1-6H,(H,21,22,23)/f/h23H

InChI_3D 1S/C14H7F6N3S/c15-13(16,17)7-1-2-8-9(5-7)22-11(14(18,19)20)6-10(8)23-12-21-3-4-24-12/h1-6H,(H,21,22,23)

AuxInfo 1/1/N:2,1,5,6,3,4,8,7,9,10,11,12,13,14,18,19,20,21,22,23,15,16,17,24/E:(15,16,17)(18,19,20)/F:m/E:m/rA:31nCCCCCCCCCCCCCCNNNFFFFFFSHHHHHHH/rB:d1;;;;d5;s1;s2d3;s3d7;d4s7;s4;;s8;s11;s5d12;s9d11;s10s12;s13;s13;s13;s14;s14;s14;s6s12;s1;s2;s3;s4;s5;s6;s17;/rC:.8707,-.4993,0;;.8707,1.5185,0;3.4805,-.0073,0;5.0461,-2.3557,0;4.5401,-3.2183,0;1.7371,0,0;0,1.0089,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4848,1.0014,0;3.4615,-2.0101,0;-.8675,1.5063,0;4.3535,1.4968,0;4.3792,-1.6087,0;2.6125,1.5125,0;2.5983,-1.5053,0;-1.3649,.6388,0;-.3701,2.3738,0;-1.735,2.0038,0;3.8581,2.3655,0;4.8489,.6281,0;5.2222,1.9921,0;3.5619,-3.0095,0;.8712,-.9993,0;-.4326,-.2506,0;.8707,2.0185,0;3.9121,-.2597,0;5.5437,-2.3062,0;4.7418,-3.6759,0;2.1639,-1.7529,0;

Duplicates CHEMBL5186008

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186008.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186008.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186008.sdf

Formula	C₁₄H₇F₆N₃S
MW	363.29
InChIKey	XNGJAXKEBDWONY-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.89
logP	5.5455
PSA	66.05
MR	76.9627
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-205.77723
PM7_Total_Energy_ev	-5343.18657
PM7_Electronic_Energy_ev	-31376.38565
PM7_Dipole_Debye	7.48991
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.156
PM7_LUMO_Energy_ev	-2.074
PM7_COSMO_Area_square_ang	322.08
PM7_COSMO_Volue_cubic_ang	351.1
PM7_Electron_Affinity_ev	2.074
PM7_Ionization_Energy_ev	9.156
PM7_Energy_Gap_ev	7.082
PM7_Global_Hardness_ev	3.541
PM7_Global_Softness_ev	0.2824060999717594
PM7_Chemical_Potential_ev	-5.615
PM7_Electronigativity_ev	5.615
PM7_Back_Donation_Energy_ev	-0.88525
PM7_Electrophilicity_ev	4.451881530641062
OPENEYE_Name	~{N}-[2,7-bis(trifluoromethyl)-4-quinolyl]thiazol-2-amine
SMILES	c1cc(cc2c1c(cc(n2)C(F)(F)F)Nc3nccs3)C(F)(F)F
Canonical_SMILES	FC(c1cc(Nc2nccs2)c2c(n1)cc(cc2)C(F)(F)F)(F)F
InChI	1/C14H7F6N3S/c15-13(16,17)7-1-2-8-9(5-7)22-11(14(18,19)20)6-10(8)23-12-21-3-4-24-12/h1-6H,(H,21,22,23)/f/h23H
InChI_3D	1S/C14H7F6N3S/c15-13(16,17)7-1-2-8-9(5-7)22-11(14(18,19)20)6-10(8)23-12-21-3-4-24-12/h1-6H,(H,21,22,23)
AuxInfo	1/1/N:2,1,5,6,3,4,8,7,9,10,11,12,13,14,18,19,20,21,22,23,15,16,17,24/E:(15,16,17)(18,19,20)/F:m/E:m/rA:31nCCCCCCCCCCCCCCNNNFFFFFFSHHHHHHH/rB:d1;;;;d5;s1;s2d3;s3d7;d4s7;s4;;s8;s11;s5d12;s9d11;s10s12;s13;s13;s13;s14;s14;s14;s6s12;s1;s2;s3;s4;s5;s6;s17;/rC:.8707,-.4993,0;;.8707,1.5185,0;3.4805,-.0073,0;5.0461,-2.3557,0;4.5401,-3.2183,0;1.7371,0,0;0,1.0089,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4848,1.0014,0;3.4615,-2.0101,0;-.8675,1.5063,0;4.3535,1.4968,0;4.3792,-1.6087,0;2.6125,1.5125,0;2.5983,-1.5053,0;-1.3649,.6388,0;-.3701,2.3738,0;-1.735,2.0038,0;3.8581,2.3655,0;4.8489,.6281,0;5.2222,1.9921,0;3.5619,-3.0095,0;.8712,-.9993,0;-.4326,-.2506,0;.8707,2.0185,0;3.9121,-.2597,0;5.5437,-2.3062,0;4.7418,-3.6759,0;2.1639,-1.7529,0;
Duplicates	CHEMBL5186008
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186008.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186008.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186008.sdf