CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104611 (4791)

Formula C₁₄H₁₂N₂O₃S

MW 288.32

InChIKey IWHSGPNLIDRVEO-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 2.62

logP 2.4644

PSA 81.59

MR 78.201

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.29236

PM7_Total_Energy_ev -3315.07166

PM7_Electronic_Energy_ev -21895.07516

PM7_Dipole_Debye 3.12349

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.254

PM7_LUMO_Energy_ev -0.973

PM7_COSMO_Area_square_ang 288.23

PM7_COSMO_Volue_cubic_ang 315.77

PM7_Electron_Affinity_ev 0.973

PM7_Ionization_Energy_ev 8.254

PM7_Energy_Gap_ev 7.281

PM7_Global_Hardness_ev 3.6405

PM7_Global_Softness_ev 0.2746875429199286

PM7_Chemical_Potential_ev -4.6135

PM7_Electronigativity_ev 4.6135

PM7_Back_Donation_Energy_ev -0.910125

PM7_Electrophilicity_ev 2.9232773314105205

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

SMILES c1cc2c(nc1)sn(c2=O)c3ccc(cc3OC)OC

Canonical_SMILES COc1cc(OC)ccc1n1sc2c(c1=O)cccn2

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

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

AuxInfo 1/0/N:13,14,1,2,4,3,6,5,9,7,8,10,11,12,15,16,17,18,19,20/rA:32nCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;s3;s4d5;s5d8;d7;s7;;;d6s11;s8s12;d12;s9s13;s10s14;s11s16;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;/rC:;.868,-.4978,0;4.7859,-.3696,0;5.7859,-.3696,0;5.7909,1.3655,0;0,1.0058,0;1.736,-.0012,0;4.2858,.5024,0;6.2909,.4935,0;4.7858,1.3743,0;1.736,1.0058,0;2.6938,-.3125,0;7.7872,-.379,0;4.7908,3.1064,0;.868,1.5138,0;3.2858,.5023,0;3.0028,-1.2636,0;7.2909,.4892,0;4.2883,2.2418,0;2.6938,1.3169,0;-.4327,-.2506,0;.8677,-.9978,0;4.5353,-.8023,0;6.0347,-.8033,0;6.0434,1.7971,0;-.4337,1.2545,0;8.2213,-.1309,0;7.3531,-.6271,0;8.0353,-.8131,0;4.3585,3.3576,0;5.223,2.8551,0;5.042,3.5387,0;

Duplicates CHEMBL104611

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104611.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104611.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104611.sdf

Formula	C₁₄H₁₂N₂O₃S
MW	288.32
InChIKey	IWHSGPNLIDRVEO-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	2.62
logP	2.4644
PSA	81.59
MR	78.201
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.29236
PM7_Total_Energy_ev	-3315.07166
PM7_Electronic_Energy_ev	-21895.07516
PM7_Dipole_Debye	3.12349
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.254
PM7_LUMO_Energy_ev	-0.973
PM7_COSMO_Area_square_ang	288.23
PM7_COSMO_Volue_cubic_ang	315.77
PM7_Electron_Affinity_ev	0.973
PM7_Ionization_Energy_ev	8.254
PM7_Energy_Gap_ev	7.281
PM7_Global_Hardness_ev	3.6405
PM7_Global_Softness_ev	0.2746875429199286
PM7_Chemical_Potential_ev	-4.6135
PM7_Electronigativity_ev	4.6135
PM7_Back_Donation_Energy_ev	-0.910125
PM7_Electrophilicity_ev	2.9232773314105205
OPENEYE_Name	2-(2,4-dimethoxyphenyl)isothiazolo[5,4-b]pyridin-3-one
SMILES	c1cc2c(nc1)sn(c2=O)c3ccc(cc3OC)OC
Canonical_SMILES	COc1cc(OC)ccc1n1sc2c(c1=O)cccn2
InChI	1/C14H12N2O3S/c1-18-9-5-6-11(12(8-9)19-2)16-14(17)10-4-3-7-15-13(10)20-16/h3-8H,1-2H3
InChI_3D	1S/C14H12N2O3S/c1-18-9-5-6-11(12(8-9)19-2)16-14(17)10-4-3-7-15-13(10)20-16/h3-8H,1-2H3
AuxInfo	1/0/N:13,14,1,2,4,3,6,5,9,7,8,10,11,12,15,16,17,18,19,20/rA:32nCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;s3;s4d5;s5d8;d7;s7;;;d6s11;s8s12;d12;s9s13;s10s14;s11s16;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;/rC:;.868,-.4978,0;4.7859,-.3696,0;5.7859,-.3696,0;5.7909,1.3655,0;0,1.0058,0;1.736,-.0012,0;4.2858,.5024,0;6.2909,.4935,0;4.7858,1.3743,0;1.736,1.0058,0;2.6938,-.3125,0;7.7872,-.379,0;4.7908,3.1064,0;.868,1.5138,0;3.2858,.5023,0;3.0028,-1.2636,0;7.2909,.4892,0;4.2883,2.2418,0;2.6938,1.3169,0;-.4327,-.2506,0;.8677,-.9978,0;4.5353,-.8023,0;6.0347,-.8033,0;6.0434,1.7971,0;-.4337,1.2545,0;8.2213,-.1309,0;7.3531,-.6271,0;8.0353,-.8131,0;4.3585,3.3576,0;5.223,2.8551,0;5.042,3.5387,0;
Duplicates	CHEMBL104611
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104611.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104611.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104611.sdf