CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183406 (98220)

Formula C₁₂H₇F₃N₄S

MW 296.27

InChIKey LXCBGVFVAHVDSW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.2

logP 3.4096

PSA 71.84

MR 67.469

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.30008

PM7_Total_Energy_ev -3884.59085

PM7_Electronic_Energy_ev -21792.36257

PM7_Dipole_Debye 4.29906

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.538

PM7_LUMO_Energy_ev -1.87

PM7_COSMO_Area_square_ang 285.86

PM7_COSMO_Volue_cubic_ang 302.68

PM7_Electron_Affinity_ev 1.87

PM7_Ionization_Energy_ev 9.538

PM7_Energy_Gap_ev 7.668

PM7_Global_Hardness_ev 3.834

PM7_Global_Softness_ev 0.2608242044861763

PM7_Chemical_Potential_ev -5.704

PM7_Electronigativity_ev 5.704

PM7_Back_Donation_Energy_ev -0.9585

PM7_Electrophilicity_ev 4.2430380803338545

OPENEYE_Name 3-phenyl-5-[3-(trifluoromethyl)pyrazol-1-yl]-1,2,4-thiadiazole

SMILES c1ccc(cc1)c2nc(sn2)n3ccc(n3)C(F)(F)F

Canonical_SMILES FC(c1ccn(n1)c1snc(n1)c1ccccc1)(F)F

InChI 1/C12H7F3N4S/c13-12(14,15)9-6-7-19(17-9)11-16-10(18-20-11)8-4-2-1-3-5-8/h1-7H

InChI_3D 1S/C12H7F3N4S/c13-12(14,15)9-6-7-19(17-9)11-16-10(18-20-11)8-4-2-1-3-5-8/h1-7H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,17,18,19,14,13,15,16,20/E:(2,3)(4,5)(13,14,15)/rA:27nCCCCCCCCCCCCNNNNFFFSHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;s8;;s9;d9;s10d11;d10;s7s11s13;s12;s12;s12;s11s15;s1;s2;s3;s4;s5;s6;s7;/rC:6.7427,.3164,0;5.9994,-.3526,0;6.5405,1.2958,0;5.0444,-.0391,0;5.5855,1.6093,0;;1.0015,0,0;4.8326,.9435,0;-.3065,.9518,0;3.8824,1.2554,0;2.2648,1.2595,0;-1.2577,1.2604,0;.5008,1.5426,0;3.0711,.6682,0;3.577,2.2092,0;1.3133,.9518,0;-1.5663,.3092,0;-.9491,2.2116,0;-2.2089,1.5691,0;2.5724,2.2114,0;7.2177,.1605,0;6.1026,-.8419,0;6.9136,1.6287,0;4.6728,-.3736,0;5.4845,2.099,0;-.2944,-.4041,0;1.2949,-.4049,0;

Duplicates ChEBI183406

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183406.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183406.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183406.sdf

Formula	C₁₂H₇F₃N₄S
MW	296.27
InChIKey	LXCBGVFVAHVDSW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.2
logP	3.4096
PSA	71.84
MR	67.469
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.30008
PM7_Total_Energy_ev	-3884.59085
PM7_Electronic_Energy_ev	-21792.36257
PM7_Dipole_Debye	4.29906
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.538
PM7_LUMO_Energy_ev	-1.87
PM7_COSMO_Area_square_ang	285.86
PM7_COSMO_Volue_cubic_ang	302.68
PM7_Electron_Affinity_ev	1.87
PM7_Ionization_Energy_ev	9.538
PM7_Energy_Gap_ev	7.668
PM7_Global_Hardness_ev	3.834
PM7_Global_Softness_ev	0.2608242044861763
PM7_Chemical_Potential_ev	-5.704
PM7_Electronigativity_ev	5.704
PM7_Back_Donation_Energy_ev	-0.9585
PM7_Electrophilicity_ev	4.2430380803338545
OPENEYE_Name	3-phenyl-5-[3-(trifluoromethyl)pyrazol-1-yl]-1,2,4-thiadiazole
SMILES	c1ccc(cc1)c2nc(sn2)n3ccc(n3)C(F)(F)F
Canonical_SMILES	FC(c1ccn(n1)c1snc(n1)c1ccccc1)(F)F
InChI	1/C12H7F3N4S/c13-12(14,15)9-6-7-19(17-9)11-16-10(18-20-11)8-4-2-1-3-5-8/h1-7H
InChI_3D	1S/C12H7F3N4S/c13-12(14,15)9-6-7-19(17-9)11-16-10(18-20-11)8-4-2-1-3-5-8/h1-7H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,17,18,19,14,13,15,16,20/E:(2,3)(4,5)(13,14,15)/rA:27nCCCCCCCCCCCCNNNNFFFSHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;s8;;s9;d9;s10d11;d10;s7s11s13;s12;s12;s12;s11s15;s1;s2;s3;s4;s5;s6;s7;/rC:6.7427,.3164,0;5.9994,-.3526,0;6.5405,1.2958,0;5.0444,-.0391,0;5.5855,1.6093,0;;1.0015,0,0;4.8326,.9435,0;-.3065,.9518,0;3.8824,1.2554,0;2.2648,1.2595,0;-1.2577,1.2604,0;.5008,1.5426,0;3.0711,.6682,0;3.577,2.2092,0;1.3133,.9518,0;-1.5663,.3092,0;-.9491,2.2116,0;-2.2089,1.5691,0;2.5724,2.2114,0;7.2177,.1605,0;6.1026,-.8419,0;6.9136,1.6287,0;4.6728,-.3736,0;5.4845,2.099,0;-.2944,-.4041,0;1.2949,-.4049,0;
Duplicates	ChEBI183406
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183406.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183406.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183406.sdf