CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04795_t0 (5125)

Formula C₈H₅F₃O₂S

MW 222.19

InChIKey TXBBUSUXYMIVOS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.72

logP 2.4523

PSA 62.38

MR 44.5185

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -191.21474

PM7_Total_Energy_ev -3214.24057

PM7_Electronic_Energy_ev -14800.49858

PM7_Dipole_Debye 5.67808

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.61

PM7_LUMO_Energy_ev -1.477

PM7_COSMO_Area_square_ang 210.85

PM7_COSMO_Volue_cubic_ang 220.85

PM7_Electron_Affinity_ev 1.477

PM7_Ionization_Energy_ev 9.61

PM7_Energy_Gap_ev 8.133

PM7_Global_Hardness_ev 4.0665

PM7_Global_Softness_ev 0.24591171769334808

PM7_Chemical_Potential_ev -5.5435

PM7_Electronigativity_ev 5.5435

PM7_Back_Donation_Energy_ev -1.016625

PM7_Electrophilicity_ev 3.778481771793926

OPENEYE_Name 4,4,4-trifluoro-1-(2-thienyl)butane-1,3-dione

SMILES c1cc(sc1)C(=O)CC(=O)C(F)(F)F

Canonical_SMILES O=C(C(F)(F)F)CC(=O)c1cccs1

InChI 1/C8H5F3O2S/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h1-3H,4H2

InChI_3D 1S/C8H5F3O2S/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h1-3H,4H2

AuxInfo 1/0/N:1,2,3,7,5,4,6,8,11,12,13,9,10,14/E:(9,10,11)/rA:19nCCCCCCCCOOFFFSHHHHH/rB:s1;d1;d2;s4;;s5s6;s6;d5;d6;s8;s8;s8;s3s4;s1;s2;s3;s7;s7;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;2.6834,3.2152,0;2.4741,2.2373,0;1.9411,3.8854,0;3.007,.5893,0;3.6348,3.5229,0;1.271,3.1432,0;2.6113,4.6276,0;1.1989,4.5555,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;1.9851,2.342,0;2.963,2.1327,0;

Duplicates DB04795_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04795_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04795_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04795_t0.sdf

Formula	C₈H₅F₃O₂S
MW	222.19
InChIKey	TXBBUSUXYMIVOS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.72
logP	2.4523
PSA	62.38
MR	44.5185
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-191.21474
PM7_Total_Energy_ev	-3214.24057
PM7_Electronic_Energy_ev	-14800.49858
PM7_Dipole_Debye	5.67808
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.61
PM7_LUMO_Energy_ev	-1.477
PM7_COSMO_Area_square_ang	210.85
PM7_COSMO_Volue_cubic_ang	220.85
PM7_Electron_Affinity_ev	1.477
PM7_Ionization_Energy_ev	9.61
PM7_Energy_Gap_ev	8.133
PM7_Global_Hardness_ev	4.0665
PM7_Global_Softness_ev	0.24591171769334808
PM7_Chemical_Potential_ev	-5.5435
PM7_Electronigativity_ev	5.5435
PM7_Back_Donation_Energy_ev	-1.016625
PM7_Electrophilicity_ev	3.778481771793926
OPENEYE_Name	4,4,4-trifluoro-1-(2-thienyl)butane-1,3-dione
SMILES	c1cc(sc1)C(=O)CC(=O)C(F)(F)F
Canonical_SMILES	O=C(C(F)(F)F)CC(=O)c1cccs1
InChI	1/C8H5F3O2S/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h1-3H,4H2
InChI_3D	1S/C8H5F3O2S/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h1-3H,4H2
AuxInfo	1/0/N:1,2,3,7,5,4,6,8,11,12,13,9,10,14/E:(9,10,11)/rA:19nCCCCCCCCOOFFFSHHHHH/rB:s1;d1;d2;s4;;s5s6;s6;d5;d6;s8;s8;s8;s3s4;s1;s2;s3;s7;s7;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;2.6834,3.2152,0;2.4741,2.2373,0;1.9411,3.8854,0;3.007,.5893,0;3.6348,3.5229,0;1.271,3.1432,0;2.6113,4.6276,0;1.1989,4.5555,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;1.9851,2.342,0;2.963,2.1327,0;
Duplicates	DB04795_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04795_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04795_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04795_t0.sdf