CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104939 (5132)

Formula C₁₄H₁₂N₂O₃S

MW 288.32

InChIKey AXBVNGBOYORTED-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.92

logP 2.4644

PSA 81.59

MR 78.201

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.77615

PM7_Total_Energy_ev -3315.40168

PM7_Electronic_Energy_ev -21744.76319

PM7_Dipole_Debye 4.15983

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.218

PM7_LUMO_Energy_ev -1.127

PM7_COSMO_Area_square_ang 291.4

PM7_COSMO_Volue_cubic_ang 316.44

PM7_Electron_Affinity_ev 1.127

PM7_Ionization_Energy_ev 8.218

PM7_Energy_Gap_ev 7.091

PM7_Global_Hardness_ev 3.5455

PM7_Global_Softness_ev 0.2820476660555634

PM7_Chemical_Potential_ev -4.6725

PM7_Electronigativity_ev 4.6725

PM7_Back_Donation_Energy_ev -0.886375

PM7_Electrophilicity_ev 3.078868460019743

OPENEYE_Name 5,7-dimethoxy-2-phenyl-isothiazolo[5,4-c]pyridin-3-one

SMILES c1ccc(cc1)n2c(=O)c3cc(nc(c3s2)OC)OC

Canonical_SMILES COc1nc(OC)cc2c1sn(c2=O)c1ccccc1

InChI 1/C14H12N2O3S/c1-18-11-8-10-12(13(15-11)19-2)20-16(14(10)17)9-6-4-3-5-7-9/h3-8H,1-2H3

InChI_3D 1S/C14H12N2O3S/c1-18-11-8-10-12(13(15-11)19-2)20-16(14(10)17)9-6-4-3-5-7-9/h3-8H,1-2H3

AuxInfo 1/0/N:13,14,1,2,3,4,5,6,8,7,10,9,11,12,15,16,17,18,19,20/E:(4,5)(6,7)/rA:32nCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s7;s6;d9;s7;;;d10s11;s8s12;d12;s10s13;s11s14;s9s16;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;/rC:6.2962,.5025,0;5.7988,-.3651,0;5.7986,1.3699,0;4.7936,-.3651,0;4.7934,1.3699,0;.868,-.4978,0;1.736,-.0012,0;4.2858,.5024,0;1.736,1.0058,0;;.868,1.5138,0;2.6938,-.3125,0;-1.732,-.0025,0;.002,3.0138,0;0,1.0058,0;3.2858,.5023,0;3.0028,-1.2636,0;-.8653,-.5013,0;.868,2.5138,0;2.6938,1.3169,0;6.7962,.5025,0;6.0494,-.7977,0;6.0493,1.8026,0;4.5449,-.7989,0;4.5447,1.8036,0;.8677,-.9978,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;-.248,2.5808,0;-.431,3.2638,0;.252,3.4468,0;

Duplicates CHEMBL104939

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104939.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104939.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104939.sdf

Formula	C₁₄H₁₂N₂O₃S
MW	288.32
InChIKey	AXBVNGBOYORTED-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.92
logP	2.4644
PSA	81.59
MR	78.201
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.77615
PM7_Total_Energy_ev	-3315.40168
PM7_Electronic_Energy_ev	-21744.76319
PM7_Dipole_Debye	4.15983
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.218
PM7_LUMO_Energy_ev	-1.127
PM7_COSMO_Area_square_ang	291.4
PM7_COSMO_Volue_cubic_ang	316.44
PM7_Electron_Affinity_ev	1.127
PM7_Ionization_Energy_ev	8.218
PM7_Energy_Gap_ev	7.091
PM7_Global_Hardness_ev	3.5455
PM7_Global_Softness_ev	0.2820476660555634
PM7_Chemical_Potential_ev	-4.6725
PM7_Electronigativity_ev	4.6725
PM7_Back_Donation_Energy_ev	-0.886375
PM7_Electrophilicity_ev	3.078868460019743
OPENEYE_Name	5,7-dimethoxy-2-phenyl-isothiazolo[5,4-c]pyridin-3-one
SMILES	c1ccc(cc1)n2c(=O)c3cc(nc(c3s2)OC)OC
Canonical_SMILES	COc1nc(OC)cc2c1sn(c2=O)c1ccccc1
InChI	1/C14H12N2O3S/c1-18-11-8-10-12(13(15-11)19-2)20-16(14(10)17)9-6-4-3-5-7-9/h3-8H,1-2H3
InChI_3D	1S/C14H12N2O3S/c1-18-11-8-10-12(13(15-11)19-2)20-16(14(10)17)9-6-4-3-5-7-9/h3-8H,1-2H3
AuxInfo	1/0/N:13,14,1,2,3,4,5,6,8,7,10,9,11,12,15,16,17,18,19,20/E:(4,5)(6,7)/rA:32nCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s7;s6;d9;s7;;;d10s11;s8s12;d12;s10s13;s11s14;s9s16;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;/rC:6.2962,.5025,0;5.7988,-.3651,0;5.7986,1.3699,0;4.7936,-.3651,0;4.7934,1.3699,0;.868,-.4978,0;1.736,-.0012,0;4.2858,.5024,0;1.736,1.0058,0;;.868,1.5138,0;2.6938,-.3125,0;-1.732,-.0025,0;.002,3.0138,0;0,1.0058,0;3.2858,.5023,0;3.0028,-1.2636,0;-.8653,-.5013,0;.868,2.5138,0;2.6938,1.3169,0;6.7962,.5025,0;6.0494,-.7977,0;6.0493,1.8026,0;4.5449,-.7989,0;4.5447,1.8036,0;.8677,-.9978,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;-.248,2.5808,0;-.431,3.2638,0;.252,3.4468,0;
Duplicates	CHEMBL104939
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104939.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104939.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104939.sdf