CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07743_t0 (7222)

Formula C₁₆H₈F₃N₃O₂S

MW 363.32

InChIKey VNGWUVBXUIDQTK-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.11

logP 3.7488

PSA 97.08

MR 82.7022

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.69017

PM7_Total_Energy_ev -4792.50493

PM7_Electronic_Energy_ev -28517.8722

PM7_Dipole_Debye 9.32867

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.773

PM7_LUMO_Energy_ev -1.842

PM7_COSMO_Area_square_ang 358.43

PM7_COSMO_Volue_cubic_ang 372.59

PM7_Electron_Affinity_ev 1.842

PM7_Ionization_Energy_ev 9.773

PM7_Energy_Gap_ev 7.931

PM7_Global_Hardness_ev 3.9655

PM7_Global_Softness_ev 0.25217500945656285

PM7_Chemical_Potential_ev -5.8075

PM7_Electronigativity_ev 5.8075

PM7_Back_Donation_Energy_ev -0.991375

PM7_Electrophilicity_ev 4.252560364392889

OPENEYE_Name ~{S}-[5-(trifluoromethyl)-4~{H}-1,2,4-triazol-3-yl] 5-(2-phenylethynyl)furan-2-carbothioate

SMILES C(#Cc1ccc(o1)C(=O)Sc2nnc([nH]2)C(F)(F)F)c3ccccc3

Canonical_SMILES O=C(c1ccc(o1)C#Cc1ccccc1)Sc1nnc([nH]1)C(F)(F)F

InChI 1/C16H8F3N3O2S/c17-16(18,19)14-20-15(22-21-14)25-13(23)12-9-8-11(24-12)7-6-10-4-2-1-3-5-10/h1-5,8-9H,(H,20,21,22)/f/h20H

InChI_3D 1S/C16H8F3N3O2S/c17-16(18,19)14-20-15(22-21-14)25-13(23)12-9-8-11(24-12)7-6-10-4-2-1-3-5-10/h1-5,8-9H,(H,20,21,22)

AuxInfo 1/1/N:3,4,5,6,7,1,2,8,9,10,11,12,15,13,14,16,22,23,24,19,17,18,20,21,25/E:(2,3)(4,5)(17,18,19)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCCNNNOOFFFSHHHHHHHH/rB:t1;;d3;s3;s4;d5;;s8;s1d6s7;s2d8;d9;;;s12;s13;d13;d14s17;s13s14;d15;s11s12;s16;s16;s16;s14s15;s3;s4;s5;s6;s7;s8;s9;s19;/rC:-6.4446,3.4647,0;-5.855,2.657,0;-8.2195,5.8963,0;-7.2255,6.0059,0;-8.6268,4.983,0;-6.6328,5.194,0;-8.0342,4.1711,0;-5.5752,.8986,0;-4.7639,.3114,0;-7.0342,4.2725,0;-5.2654,1.8493,0;-3.9532,.8996,0;;-1.308,.9518,0;-3.0021,.591,0;.5868,-.8097,0;.3118,.9518,0;-.5007,1.5426,0;-1.0015,0,0;-2.7937,-.3871,0;-4.265,1.8546,0;1.3965,-.2229,0;-.2229,-1.3965,0;1.1736,-1.6195,0;-2.2592,1.2604,0;-8.5142,6.3001,0;-7.0238,6.4634,0;-9.124,4.9303,0;-6.1358,5.2488,0;-8.2379,3.7144,0;-6.0506,.7438,0;-4.7636,-.1886,0;-1.2959,-.4041,0;

Duplicates DB07743_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07743_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07743_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07743_t0.sdf

Formula	C₁₆H₈F₃N₃O₂S
MW	363.32
InChIKey	VNGWUVBXUIDQTK-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.11
logP	3.7488
PSA	97.08
MR	82.7022
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.69017
PM7_Total_Energy_ev	-4792.50493
PM7_Electronic_Energy_ev	-28517.8722
PM7_Dipole_Debye	9.32867
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.773
PM7_LUMO_Energy_ev	-1.842
PM7_COSMO_Area_square_ang	358.43
PM7_COSMO_Volue_cubic_ang	372.59
PM7_Electron_Affinity_ev	1.842
PM7_Ionization_Energy_ev	9.773
PM7_Energy_Gap_ev	7.931
PM7_Global_Hardness_ev	3.9655
PM7_Global_Softness_ev	0.25217500945656285
PM7_Chemical_Potential_ev	-5.8075
PM7_Electronigativity_ev	5.8075
PM7_Back_Donation_Energy_ev	-0.991375
PM7_Electrophilicity_ev	4.252560364392889
OPENEYE_Name	~{S}-[5-(trifluoromethyl)-4~{H}-1,2,4-triazol-3-yl] 5-(2-phenylethynyl)furan-2-carbothioate
SMILES	C(#Cc1ccc(o1)C(=O)Sc2nnc([nH]2)C(F)(F)F)c3ccccc3
Canonical_SMILES	O=C(c1ccc(o1)C#Cc1ccccc1)Sc1nnc([nH]1)C(F)(F)F
InChI	1/C16H8F3N3O2S/c17-16(18,19)14-20-15(22-21-14)25-13(23)12-9-8-11(24-12)7-6-10-4-2-1-3-5-10/h1-5,8-9H,(H,20,21,22)/f/h20H
InChI_3D	1S/C16H8F3N3O2S/c17-16(18,19)14-20-15(22-21-14)25-13(23)12-9-8-11(24-12)7-6-10-4-2-1-3-5-10/h1-5,8-9H,(H,20,21,22)
AuxInfo	1/1/N:3,4,5,6,7,1,2,8,9,10,11,12,15,13,14,16,22,23,24,19,17,18,20,21,25/E:(2,3)(4,5)(17,18,19)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCCNNNOOFFFSHHHHHHHH/rB:t1;;d3;s3;s4;d5;;s8;s1d6s7;s2d8;d9;;;s12;s13;d13;d14s17;s13s14;d15;s11s12;s16;s16;s16;s14s15;s3;s4;s5;s6;s7;s8;s9;s19;/rC:-6.4446,3.4647,0;-5.855,2.657,0;-8.2195,5.8963,0;-7.2255,6.0059,0;-8.6268,4.983,0;-6.6328,5.194,0;-8.0342,4.1711,0;-5.5752,.8986,0;-4.7639,.3114,0;-7.0342,4.2725,0;-5.2654,1.8493,0;-3.9532,.8996,0;;-1.308,.9518,0;-3.0021,.591,0;.5868,-.8097,0;.3118,.9518,0;-.5007,1.5426,0;-1.0015,0,0;-2.7937,-.3871,0;-4.265,1.8546,0;1.3965,-.2229,0;-.2229,-1.3965,0;1.1736,-1.6195,0;-2.2592,1.2604,0;-8.5142,6.3001,0;-7.0238,6.4634,0;-9.124,4.9303,0;-6.1358,5.2488,0;-8.2379,3.7144,0;-6.0506,.7438,0;-4.7636,-.1886,0;-1.2959,-.4041,0;
Duplicates	DB07743_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07743_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07743_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07743_t0.sdf