CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105588 (5787)

Formula C₁₆H₁₆N₂OS

MW 284.38

InChIKey TVVNJPGYPCSMJL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.21

logP 3.572

PSA 63.13

MR 84.763

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.07323

PM7_Total_Energy_ev -3025.48934

PM7_Electronic_Energy_ev -22262.17697

PM7_Dipole_Debye 1.1646

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.541

PM7_LUMO_Energy_ev -0.976

PM7_COSMO_Area_square_ang 290.88

PM7_COSMO_Volue_cubic_ang 343.2

PM7_Electron_Affinity_ev 0.976

PM7_Ionization_Energy_ev 8.541

PM7_Energy_Gap_ev 7.565

PM7_Global_Hardness_ev 3.7825

PM7_Global_Softness_ev 0.26437541308658297

PM7_Chemical_Potential_ev -4.7585

PM7_Electronigativity_ev 4.7585

PM7_Back_Donation_Energy_ev -0.945625

PM7_Electrophilicity_ev 2.9931688367481826

OPENEYE_Name 2-(2,6-diethylphenyl)isothiazolo[5,4-b]pyridin-3-one

SMILES c1cc(c(c(c1)CC)n2c(=O)c3cccnc3s2)CC

Canonical_SMILES CCc1cccc(c1n1sc2c(c1=O)cccn2)CC

InChI 1/C16H16N2OS/c1-3-11-7-5-8-12(4-2)14(11)18-16(19)13-9-6-10-17-15(13)20-18/h5-10H,3-4H2,1-2H3

InChI_3D 1S/C16H16N2OS/c1-3-11-7-5-8-12(4-2)14(11)18-16(19)13-9-6-10-17-15(13)20-18/h5-10H,3-4H2,1-2H3

AuxInfo 1/0/N:13,14,15,16,1,2,4,5,3,6,8,9,7,10,11,12,17,18,19,20/E:(1,2)(3,4)(7,8)(11,12)/rA:36nCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d8s9;d7;s7;;;s8s13;s9s14;d6s11;s10s12;d12;s11s18;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;/rC:6.2962,.5025,0;;.868,-.4978,0;5.7988,-.3651,0;5.7986,1.3699,0;0,1.0058,0;1.736,-.0012,0;4.7936,-.3651,0;4.7934,1.3699,0;4.2858,.5024,0;1.736,1.0058,0;2.6938,-.3125,0;5.1637,-1.73,0;3.7985,3.1048,0;4.2962,-1.2326,0;4.296,2.2374,0;.868,1.5138,0;3.2858,.5023,0;3.0028,-1.2636,0;2.6938,1.3169,0;6.7962,.5025,0;-.4327,-.2506,0;.8677,-.9978,0;6.0494,-.7977,0;6.0493,1.8026,0;-.4337,1.2545,0;5.4124,-1.2963,0;4.915,-2.1638,0;5.5974,-1.9787,0;4.2322,3.3536,0;3.3647,2.8561,0;3.5497,3.5386,0;3.8624,-.9839,0;4.0475,-1.6664,0;4.7297,2.4861,0;3.8622,1.9886,0;

Duplicates CHEMBL105588

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105588.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105588.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105588.sdf

Formula	C₁₆H₁₆N₂OS
MW	284.38
InChIKey	TVVNJPGYPCSMJL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.21
logP	3.572
PSA	63.13
MR	84.763
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.07323
PM7_Total_Energy_ev	-3025.48934
PM7_Electronic_Energy_ev	-22262.17697
PM7_Dipole_Debye	1.1646
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.541
PM7_LUMO_Energy_ev	-0.976
PM7_COSMO_Area_square_ang	290.88
PM7_COSMO_Volue_cubic_ang	343.2
PM7_Electron_Affinity_ev	0.976
PM7_Ionization_Energy_ev	8.541
PM7_Energy_Gap_ev	7.565
PM7_Global_Hardness_ev	3.7825
PM7_Global_Softness_ev	0.26437541308658297
PM7_Chemical_Potential_ev	-4.7585
PM7_Electronigativity_ev	4.7585
PM7_Back_Donation_Energy_ev	-0.945625
PM7_Electrophilicity_ev	2.9931688367481826
OPENEYE_Name	2-(2,6-diethylphenyl)isothiazolo[5,4-b]pyridin-3-one
SMILES	c1cc(c(c(c1)CC)n2c(=O)c3cccnc3s2)CC
Canonical_SMILES	CCc1cccc(c1n1sc2c(c1=O)cccn2)CC
InChI	1/C16H16N2OS/c1-3-11-7-5-8-12(4-2)14(11)18-16(19)13-9-6-10-17-15(13)20-18/h5-10H,3-4H2,1-2H3
InChI_3D	1S/C16H16N2OS/c1-3-11-7-5-8-12(4-2)14(11)18-16(19)13-9-6-10-17-15(13)20-18/h5-10H,3-4H2,1-2H3
AuxInfo	1/0/N:13,14,15,16,1,2,4,5,3,6,8,9,7,10,11,12,17,18,19,20/E:(1,2)(3,4)(7,8)(11,12)/rA:36nCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d8s9;d7;s7;;;s8s13;s9s14;d6s11;s10s12;d12;s11s18;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;/rC:6.2962,.5025,0;;.868,-.4978,0;5.7988,-.3651,0;5.7986,1.3699,0;0,1.0058,0;1.736,-.0012,0;4.7936,-.3651,0;4.7934,1.3699,0;4.2858,.5024,0;1.736,1.0058,0;2.6938,-.3125,0;5.1637,-1.73,0;3.7985,3.1048,0;4.2962,-1.2326,0;4.296,2.2374,0;.868,1.5138,0;3.2858,.5023,0;3.0028,-1.2636,0;2.6938,1.3169,0;6.7962,.5025,0;-.4327,-.2506,0;.8677,-.9978,0;6.0494,-.7977,0;6.0493,1.8026,0;-.4337,1.2545,0;5.4124,-1.2963,0;4.915,-2.1638,0;5.5974,-1.9787,0;4.2322,3.3536,0;3.3647,2.8561,0;3.5497,3.5386,0;3.8624,-.9839,0;4.0475,-1.6664,0;4.7297,2.4861,0;3.8622,1.9886,0;
Duplicates	CHEMBL105588
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105588.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105588.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105588.sdf