CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104863 (5061)

Formula C₁₄H₁₂N₂O₃S

MW 288.32

InChIKey IRRSODHCSGXJNK-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 -30.07577

PM7_Total_Energy_ev -3315.09875

PM7_Electronic_Energy_ev -22064.33046

PM7_Dipole_Debye 1.87728

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.373

PM7_LUMO_Energy_ev -1.045

PM7_COSMO_Area_square_ang 288.11

PM7_COSMO_Volue_cubic_ang 316.55

PM7_Electron_Affinity_ev 1.045

PM7_Ionization_Energy_ev 8.373

PM7_Energy_Gap_ev 7.328

PM7_Global_Hardness_ev 3.664

PM7_Global_Softness_ev 0.27292576419213976

PM7_Chemical_Potential_ev -4.709

PM7_Electronigativity_ev 4.709

PM7_Back_Donation_Energy_ev -0.916

PM7_Electrophilicity_ev 3.026020878820961

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

SMILES c1cc2c(nc1)sn(c2=O)c3cc(ccc3OC)OC

Canonical_SMILES COc1ccc(cc1n1sc2c(c1=O)cccn2)OC

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

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

AuxInfo 1/0/N:13,14,1,2,3,4,6,5,9,7,8,10,11,12,15,16,17,18,19,20/rA:32nCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;s5;s3d5;s4d8;d7;s7;;;d6s11;s8s12;d12;s9s13;s10s14;s11s16;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;/rC:;.868,-.4978,0;6.2909,.4935,0;5.7909,1.3655,0;4.7859,-.3696,0;0,1.0058,0;1.736,-.0012,0;4.2858,.5024,0;5.7859,-.3696,0;4.7858,1.3743,0;1.736,1.0058,0;2.6938,-.3125,0;7.2834,-1.24,0;4.7908,3.1064,0;.868,1.5138,0;3.2858,.5023,0;3.0028,-1.2636,0;6.2834,-1.2371,0;4.2883,2.2418,0;2.6938,1.3169,0;-.4327,-.2506,0;.8677,-.9978,0;6.7909,.4914,0;6.0434,1.7971,0;4.5353,-.8023,0;-.4337,1.2545,0;7.2848,-.74,0;7.282,-1.74,0;7.7834,-1.2414,0;5.223,2.8551,0;4.3585,3.3576,0;5.042,3.5387,0;

Duplicates CHEMBL104863

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104863.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104863.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104863.sdf

Formula	C₁₄H₁₂N₂O₃S
MW	288.32
InChIKey	IRRSODHCSGXJNK-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	-30.07577
PM7_Total_Energy_ev	-3315.09875
PM7_Electronic_Energy_ev	-22064.33046
PM7_Dipole_Debye	1.87728
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.373
PM7_LUMO_Energy_ev	-1.045
PM7_COSMO_Area_square_ang	288.11
PM7_COSMO_Volue_cubic_ang	316.55
PM7_Electron_Affinity_ev	1.045
PM7_Ionization_Energy_ev	8.373
PM7_Energy_Gap_ev	7.328
PM7_Global_Hardness_ev	3.664
PM7_Global_Softness_ev	0.27292576419213976
PM7_Chemical_Potential_ev	-4.709
PM7_Electronigativity_ev	4.709
PM7_Back_Donation_Energy_ev	-0.916
PM7_Electrophilicity_ev	3.026020878820961
OPENEYE_Name	2-(2,5-dimethoxyphenyl)isothiazolo[5,4-b]pyridin-3-one
SMILES	c1cc2c(nc1)sn(c2=O)c3cc(ccc3OC)OC
Canonical_SMILES	COc1ccc(cc1n1sc2c(c1=O)cccn2)OC
InChI	1/C14H12N2O3S/c1-18-9-5-6-12(19-2)11(8-9)16-14(17)10-4-3-7-15-13(10)20-16/h3-8H,1-2H3
InChI_3D	1S/C14H12N2O3S/c1-18-9-5-6-12(19-2)11(8-9)16-14(17)10-4-3-7-15-13(10)20-16/h3-8H,1-2H3
AuxInfo	1/0/N:13,14,1,2,3,4,6,5,9,7,8,10,11,12,15,16,17,18,19,20/rA:32nCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;s5;s3d5;s4d8;d7;s7;;;d6s11;s8s12;d12;s9s13;s10s14;s11s16;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;/rC:;.868,-.4978,0;6.2909,.4935,0;5.7909,1.3655,0;4.7859,-.3696,0;0,1.0058,0;1.736,-.0012,0;4.2858,.5024,0;5.7859,-.3696,0;4.7858,1.3743,0;1.736,1.0058,0;2.6938,-.3125,0;7.2834,-1.24,0;4.7908,3.1064,0;.868,1.5138,0;3.2858,.5023,0;3.0028,-1.2636,0;6.2834,-1.2371,0;4.2883,2.2418,0;2.6938,1.3169,0;-.4327,-.2506,0;.8677,-.9978,0;6.7909,.4914,0;6.0434,1.7971,0;4.5353,-.8023,0;-.4337,1.2545,0;7.2848,-.74,0;7.282,-1.74,0;7.7834,-1.2414,0;5.223,2.8551,0;4.3585,3.3576,0;5.042,3.5387,0;
Duplicates	CHEMBL104863
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104863.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104863.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104863.sdf