CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07743_t1 (7223)

Formula C₁₆H₈F₃N₃O₂S

MW 363.32

InChIKey VNGWUVBXUIDQTK-PKSOQXRJNA-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 0

XLogP3 0

XLogP 4.77

logP 3.7488

PSA 97.08

MR 82.7022

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.3607

PM7_Total_Energy_ev -4792.16956

PM7_Electronic_Energy_ev -28464.14415

PM7_Dipole_Debye 6.02153

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.386

PM7_LUMO_Energy_ev -1.482

PM7_COSMO_Area_square_ang 357.36

PM7_COSMO_Volue_cubic_ang 377.61

PM7_Electron_Affinity_ev 1.482

PM7_Ionization_Energy_ev 9.386

PM7_Energy_Gap_ev 7.904

PM7_Global_Hardness_ev 3.952

PM7_Global_Softness_ev 0.25303643724696356

PM7_Chemical_Potential_ev -5.434

PM7_Electronigativity_ev 5.434

PM7_Back_Donation_Energy_ev -0.988

PM7_Electrophilicity_ev 3.735875

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

SMILES C(#Cc1ccc(o1)C(=O)Sc2n[nH]c(n2)C(F)(F)F)c3ccccc3

Canonical_SMILES O=C(c1ccc(o1)C#Cc1ccccc1)Sc1n[nH]c(n1)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/h21H

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;s13;d14s17;d13s14;d15;s11s12;s16;s16;s16;s14s15;s3;s4;s5;s6;s7;s8;s9;s17;/rC:3.9783,-6.0083,0;3.9777,-5.0083,0;3.9801,-9.0187,0;3.1123,-8.5218,0;4.8473,-8.5207,0;3.1117,-7.5166,0;4.8467,-7.5155,0;4.7875,-3.4226,0;4.4778,-2.4701,0;3.9789,-7.0083,0;3.9771,-4.0083,0;3.4763,-2.4679,0;;1.308,-.9518,0;2.8895,-1.6582,0;-.9512,.3086,0;.8073,.5908,0;1.6198,0,0;.3065,-.9518,0;3.2973,-.7451,0;3.1656,-3.4233,0;-1.2598,-.6426,0;-.6426,1.2598,0;-1.9024,.6173,0;1.8948,-1.7615,0;3.9805,-9.5187,0;2.6798,-8.7727,0;5.2801,-8.7711,0;2.6778,-7.2681,0;5.2803,-7.2665,0;5.2629,-3.5776,0;4.7721,-2.0659,0;.8065,1.0908,0;

Duplicates DB07743_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07743_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07743_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07743_t1.sdf

Formula	C₁₆H₈F₃N₃O₂S
MW	363.32
InChIKey	VNGWUVBXUIDQTK-PKSOQXRJNA-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	0
XLogP3	0
XLogP	4.77
logP	3.7488
PSA	97.08
MR	82.7022
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.3607
PM7_Total_Energy_ev	-4792.16956
PM7_Electronic_Energy_ev	-28464.14415
PM7_Dipole_Debye	6.02153
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.386
PM7_LUMO_Energy_ev	-1.482
PM7_COSMO_Area_square_ang	357.36
PM7_COSMO_Volue_cubic_ang	377.61
PM7_Electron_Affinity_ev	1.482
PM7_Ionization_Energy_ev	9.386
PM7_Energy_Gap_ev	7.904
PM7_Global_Hardness_ev	3.952
PM7_Global_Softness_ev	0.25303643724696356
PM7_Chemical_Potential_ev	-5.434
PM7_Electronigativity_ev	5.434
PM7_Back_Donation_Energy_ev	-0.988
PM7_Electrophilicity_ev	3.735875
OPENEYE_Name	~{S}-[5-(trifluoromethyl)-1~{H}-1,2,4-triazol-3-yl] 5-(2-phenylethynyl)furan-2-carbothioate
SMILES	C(#Cc1ccc(o1)C(=O)Sc2n[nH]c(n2)C(F)(F)F)c3ccccc3
Canonical_SMILES	O=C(c1ccc(o1)C#Cc1ccccc1)Sc1n[nH]c(n1)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/h21H
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;s13;d14s17;d13s14;d15;s11s12;s16;s16;s16;s14s15;s3;s4;s5;s6;s7;s8;s9;s17;/rC:3.9783,-6.0083,0;3.9777,-5.0083,0;3.9801,-9.0187,0;3.1123,-8.5218,0;4.8473,-8.5207,0;3.1117,-7.5166,0;4.8467,-7.5155,0;4.7875,-3.4226,0;4.4778,-2.4701,0;3.9789,-7.0083,0;3.9771,-4.0083,0;3.4763,-2.4679,0;;1.308,-.9518,0;2.8895,-1.6582,0;-.9512,.3086,0;.8073,.5908,0;1.6198,0,0;.3065,-.9518,0;3.2973,-.7451,0;3.1656,-3.4233,0;-1.2598,-.6426,0;-.6426,1.2598,0;-1.9024,.6173,0;1.8948,-1.7615,0;3.9805,-9.5187,0;2.6798,-8.7727,0;5.2801,-8.7711,0;2.6778,-7.2681,0;5.2803,-7.2665,0;5.2629,-3.5776,0;4.7721,-2.0659,0;.8065,1.0908,0;
Duplicates	DB07743_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07743_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07743_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07743_t1.sdf