CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104736 (4926)

Formula C₁₄H₁₂N₂O₃S

MW 288.32

InChIKey XHKFBWLDIHYBIQ-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 2.84

logP 2.4644

PSA 81.59

MR 78.201

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.79556

PM7_Total_Energy_ev -3315.05982

PM7_Electronic_Energy_ev -21667.68025

PM7_Dipole_Debye 1.63325

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.199

PM7_LUMO_Energy_ev -1.148

PM7_COSMO_Area_square_ang 291.1

PM7_COSMO_Volue_cubic_ang 314.38

PM7_Electron_Affinity_ev 1.148

PM7_Ionization_Energy_ev 8.199

PM7_Energy_Gap_ev 7.051

PM7_Global_Hardness_ev 3.5255

PM7_Global_Softness_ev 0.28364770954474544

PM7_Chemical_Potential_ev -4.6735

PM7_Electronigativity_ev 4.6735

PM7_Back_Donation_Energy_ev -0.881375

PM7_Electrophilicity_ev 3.0976602254999293

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

SMILES c1cc2c(nc1)sn(c2=O)c3ccc(c(c3)OC)OC

Canonical_SMILES COc1cc(ccc1OC)n1sc2c(c1=O)cccn2

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

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

AuxInfo 1/0/N:13,14,1,2,3,4,6,5,8,7,9,10,11,12,15,16,17,18,19,20/rA:32nCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;s3d5;s4;s5d9;d7;s7;;;d6s11;s8s12;d12;s9s13;s10s14;s11s16;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;/rC:;.868,-.4978,0;4.787,1.3677,0;5.787,1.3721,0;4.7897,-.3674,0;0,1.0058,0;1.736,-.0012,0;4.2858,.5024,0;6.291,.5024,0;5.7948,-.3718,0;1.736,1.0058,0;2.6938,-.3125,0;7.7871,1.3751,0;5.7975,-2.1039,0;.868,1.5138,0;3.2858,.5023,0;3.0028,-1.2636,0;7.2909,.5068,0;6.2962,-1.2371,0;2.6938,1.3169,0;-.4327,-.2506,0;.8677,-.9978,0;4.5364,1.8003,0;6.0358,1.8059,0;4.5391,-.8001,0;-.4337,1.2545,0;7.353,1.6231,0;8.2212,1.127,0;8.0351,1.8092,0;5.3641,-1.8545,0;6.2309,-2.3532,0;5.5481,-2.5373,0;

Duplicates CHEMBL104736

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104736.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104736.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104736.sdf

Formula	C₁₄H₁₂N₂O₃S
MW	288.32
InChIKey	XHKFBWLDIHYBIQ-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	2.84
logP	2.4644
PSA	81.59
MR	78.201
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.79556
PM7_Total_Energy_ev	-3315.05982
PM7_Electronic_Energy_ev	-21667.68025
PM7_Dipole_Debye	1.63325
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.199
PM7_LUMO_Energy_ev	-1.148
PM7_COSMO_Area_square_ang	291.1
PM7_COSMO_Volue_cubic_ang	314.38
PM7_Electron_Affinity_ev	1.148
PM7_Ionization_Energy_ev	8.199
PM7_Energy_Gap_ev	7.051
PM7_Global_Hardness_ev	3.5255
PM7_Global_Softness_ev	0.28364770954474544
PM7_Chemical_Potential_ev	-4.6735
PM7_Electronigativity_ev	4.6735
PM7_Back_Donation_Energy_ev	-0.881375
PM7_Electrophilicity_ev	3.0976602254999293
OPENEYE_Name	2-(3,4-dimethoxyphenyl)isothiazolo[5,4-b]pyridin-3-one
SMILES	c1cc2c(nc1)sn(c2=O)c3ccc(c(c3)OC)OC
Canonical_SMILES	COc1cc(ccc1OC)n1sc2c(c1=O)cccn2
InChI	1/C14H12N2O3S/c1-18-11-6-5-9(8-12(11)19-2)16-14(17)10-4-3-7-15-13(10)20-16/h3-8H,1-2H3
InChI_3D	1S/C14H12N2O3S/c1-18-11-6-5-9(8-12(11)19-2)16-14(17)10-4-3-7-15-13(10)20-16/h3-8H,1-2H3
AuxInfo	1/0/N:13,14,1,2,3,4,6,5,8,7,9,10,11,12,15,16,17,18,19,20/rA:32nCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;s3d5;s4;s5d9;d7;s7;;;d6s11;s8s12;d12;s9s13;s10s14;s11s16;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;/rC:;.868,-.4978,0;4.787,1.3677,0;5.787,1.3721,0;4.7897,-.3674,0;0,1.0058,0;1.736,-.0012,0;4.2858,.5024,0;6.291,.5024,0;5.7948,-.3718,0;1.736,1.0058,0;2.6938,-.3125,0;7.7871,1.3751,0;5.7975,-2.1039,0;.868,1.5138,0;3.2858,.5023,0;3.0028,-1.2636,0;7.2909,.5068,0;6.2962,-1.2371,0;2.6938,1.3169,0;-.4327,-.2506,0;.8677,-.9978,0;4.5364,1.8003,0;6.0358,1.8059,0;4.5391,-.8001,0;-.4337,1.2545,0;7.353,1.6231,0;8.2212,1.127,0;8.0351,1.8092,0;5.3641,-1.8545,0;6.2309,-2.3532,0;5.5481,-2.5373,0;
Duplicates	CHEMBL104736
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104736.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104736.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104736.sdf