CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195433 (2538156)

Formula C₁₆H₁₂N₄O₃S

MW 340.36

InChIKey UVTUSGVAKLYHHB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.22

logP 2.49388

PSA 119.12

MR 89.2885

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.76475

PM7_Total_Energy_ev -3930.17395

PM7_Electronic_Energy_ev -28965.80105

PM7_Dipole_Debye 6.21023

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.722

PM7_LUMO_Energy_ev -1.233

PM7_COSMO_Area_square_ang 327.35

PM7_COSMO_Volue_cubic_ang 382.51

PM7_Electron_Affinity_ev 1.233

PM7_Ionization_Energy_ev 8.722

PM7_Energy_Gap_ev 7.489

PM7_Global_Hardness_ev 3.7445

PM7_Global_Softness_ev 0.2670583522499666

PM7_Chemical_Potential_ev -4.9775

PM7_Electronigativity_ev 4.9775

PM7_Back_Donation_Energy_ev -0.936125

PM7_Electrophilicity_ev 3.308252937641875

OPENEYE_Name ~{S}-cyano 3-(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)isoxazole-4-carbothioate

SMILES C(#N)SC(=O)c1conc1c2c(n(n(c2=O)c3ccccc3)C)C

Canonical_SMILES N#CSC(=O)c1conc1c1c(C)n(n(c1=O)c1ccccc1)C

InChI 1/C16H12N4O3S/c1-10-13(14-12(8-23-18-14)16(22)24-9-17)15(21)20(19(10)2)11-6-4-3-5-7-11/h3-8H,1-2H3

InChI_3D 1S/C16H12N4O3S/c1-10-13(14-12(8-23-18-14)16(22)24-9-17)15(21)20(19(10)2)11-6-4-3-5-7-11/h3-8H,1-2H3

AuxInfo 1/0/N:15,16,2,3,4,5,6,7,1,12,9,8,11,10,13,14,17,18,20,19,21,22,23,24/E:(4,5)(6,7)/rA:36cCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHH/rB:;d2;s2;s3;d4;;d7;d5s6;s8;s10;d11;s11;s8;s12;;t1;d10;s9s13;s12s16s19;d13;d14;s7s18;s1s14;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;/rC:-2.6137,-2.1168,0;2.073,-5.364,0;2.9425,-4.87,0;1.2076,-4.863,0;2.9466,-3.8648,0;1.2116,-3.8578,0;-.3065,.9518,0;;2.0812,-3.3536,0;1.0015,0,0;1.5883,-.8097,0;2.5898,-.8122,0;1.2794,-1.7608,0;-1.0305,-1.4144,0;3.1787,-.004,0;3.8499,-2.0749,0;-3.2026,-2.9251,0;1.3133,.9518,0;2.0852,-2.3536,0;2.8992,-1.7648,0;.3275,-2.067,0;-.6249,-2.3285,0;.5008,1.5426,0;-2.0249,-1.3086,0;2.071,-5.864,0;3.3742,-5.1224,0;.7739,-5.1118,0;3.3814,-3.6178,0;.7789,-3.6073,0;-.7821,1.1061,0;3.5828,-.2984,0;2.7745,.2904,0;3.4731,.4001,0;3.6949,-2.5503,0;4.005,-1.5996,0;4.3253,-2.2299,0;

Duplicates CHEMBL5195433

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195433.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195433.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195433.sdf

Formula	C₁₆H₁₂N₄O₃S
MW	340.36
InChIKey	UVTUSGVAKLYHHB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.22
logP	2.49388
PSA	119.12
MR	89.2885
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.76475
PM7_Total_Energy_ev	-3930.17395
PM7_Electronic_Energy_ev	-28965.80105
PM7_Dipole_Debye	6.21023
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.722
PM7_LUMO_Energy_ev	-1.233
PM7_COSMO_Area_square_ang	327.35
PM7_COSMO_Volue_cubic_ang	382.51
PM7_Electron_Affinity_ev	1.233
PM7_Ionization_Energy_ev	8.722
PM7_Energy_Gap_ev	7.489
PM7_Global_Hardness_ev	3.7445
PM7_Global_Softness_ev	0.2670583522499666
PM7_Chemical_Potential_ev	-4.9775
PM7_Electronigativity_ev	4.9775
PM7_Back_Donation_Energy_ev	-0.936125
PM7_Electrophilicity_ev	3.308252937641875
OPENEYE_Name	~{S}-cyano 3-(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)isoxazole-4-carbothioate
SMILES	C(#N)SC(=O)c1conc1c2c(n(n(c2=O)c3ccccc3)C)C
Canonical_SMILES	N#CSC(=O)c1conc1c1c(C)n(n(c1=O)c1ccccc1)C
InChI	1/C16H12N4O3S/c1-10-13(14-12(8-23-18-14)16(22)24-9-17)15(21)20(19(10)2)11-6-4-3-5-7-11/h3-8H,1-2H3
InChI_3D	1S/C16H12N4O3S/c1-10-13(14-12(8-23-18-14)16(22)24-9-17)15(21)20(19(10)2)11-6-4-3-5-7-11/h3-8H,1-2H3
AuxInfo	1/0/N:15,16,2,3,4,5,6,7,1,12,9,8,11,10,13,14,17,18,20,19,21,22,23,24/E:(4,5)(6,7)/rA:36cCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHH/rB:;d2;s2;s3;d4;;d7;d5s6;s8;s10;d11;s11;s8;s12;;t1;d10;s9s13;s12s16s19;d13;d14;s7s18;s1s14;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;/rC:-2.6137,-2.1168,0;2.073,-5.364,0;2.9425,-4.87,0;1.2076,-4.863,0;2.9466,-3.8648,0;1.2116,-3.8578,0;-.3065,.9518,0;;2.0812,-3.3536,0;1.0015,0,0;1.5883,-.8097,0;2.5898,-.8122,0;1.2794,-1.7608,0;-1.0305,-1.4144,0;3.1787,-.004,0;3.8499,-2.0749,0;-3.2026,-2.9251,0;1.3133,.9518,0;2.0852,-2.3536,0;2.8992,-1.7648,0;.3275,-2.067,0;-.6249,-2.3285,0;.5008,1.5426,0;-2.0249,-1.3086,0;2.071,-5.864,0;3.3742,-5.1224,0;.7739,-5.1118,0;3.3814,-3.6178,0;.7789,-3.6073,0;-.7821,1.1061,0;3.5828,-.2984,0;2.7745,.2904,0;3.4731,.4001,0;3.6949,-2.5503,0;4.005,-1.5996,0;4.3253,-2.2299,0;
Duplicates	CHEMBL5195433
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195433.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195433.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195433.sdf