CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102694 (2822)

Formula C₁₂H₉N₃OS

MW 243.28

InChIKey TWKRMMSPDTULQV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 28

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.13

logP 2.6106

PSA 89.15

MR 69.6214

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.83579

PM7_Total_Energy_ev -2625.42969

PM7_Electronic_Energy_ev -15975.34297

PM7_Dipole_Debye 2.09337

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.363

PM7_LUMO_Energy_ev -1.112

PM7_COSMO_Area_square_ang 249.44

PM7_COSMO_Volue_cubic_ang 265.79

PM7_Electron_Affinity_ev 1.112

PM7_Ionization_Energy_ev 8.363

PM7_Energy_Gap_ev 7.251

PM7_Global_Hardness_ev 3.6255

PM7_Global_Softness_ev 0.2758240242725141

PM7_Chemical_Potential_ev -4.7375

PM7_Electronigativity_ev 4.7375

PM7_Back_Donation_Energy_ev -0.906375

PM7_Electrophilicity_ev 3.0952842711350157

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

SMILES c1cc(cc(c1)N)n2c(=O)c3cccnc3s2

Canonical_SMILES Nc1cccc(c1)n1sc2c(c1=O)cccn2

InChI 1/C12H9N3OS/c13-8-3-1-4-9(7-8)15-12(16)10-5-2-6-14-11(10)17-15/h1-7H,13H2

InChI_3D 1S/C12H9N3OS/c13-8-3-1-4-9(7-8)15-12(16)10-5-2-6-14-11(10)17-15/h1-7H,13H2

AuxInfo 1/0/N:1,2,5,4,3,7,6,10,9,8,11,12,15,13,14,16,17/rA:26nCCCCCCCCCCCCNNNOSHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;s4d6;d5s6;d8;s8;d7s11;s9s12;s10;d12;s11s14;s1;s2;s3;s4;s5;s6;s7;s15;s15;/rC:5.787,1.3721,0;;.868,-.4978,0;4.787,1.3677,0;6.291,.5024,0;4.7897,-.3674,0;0,1.0058,0;1.736,-.0012,0;4.2858,.5024,0;5.7948,-.3718,0;1.736,1.0058,0;2.6938,-.3125,0;.868,1.5138,0;3.2858,.5023,0;6.2962,-1.2371,0;3.0028,-1.2636,0;2.6938,1.3169,0;6.0358,1.8059,0;-.4327,-.2506,0;.8677,-.9978,0;4.5364,1.8003,0;6.791,.5046,0;4.5391,-.8001,0;-.4337,1.2545,0;6.7962,-1.2363,0;6.0468,-1.6705,0;

Duplicates CHEMBL102694

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102694.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102694.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102694.sdf

Formula	C₁₂H₉N₃OS
MW	243.28
InChIKey	TWKRMMSPDTULQV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	28
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.13
logP	2.6106
PSA	89.15
MR	69.6214
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.83579
PM7_Total_Energy_ev	-2625.42969
PM7_Electronic_Energy_ev	-15975.34297
PM7_Dipole_Debye	2.09337
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.363
PM7_LUMO_Energy_ev	-1.112
PM7_COSMO_Area_square_ang	249.44
PM7_COSMO_Volue_cubic_ang	265.79
PM7_Electron_Affinity_ev	1.112
PM7_Ionization_Energy_ev	8.363
PM7_Energy_Gap_ev	7.251
PM7_Global_Hardness_ev	3.6255
PM7_Global_Softness_ev	0.2758240242725141
PM7_Chemical_Potential_ev	-4.7375
PM7_Electronigativity_ev	4.7375
PM7_Back_Donation_Energy_ev	-0.906375
PM7_Electrophilicity_ev	3.0952842711350157
OPENEYE_Name	2-(3-aminophenyl)isothiazolo[5,4-b]pyridin-3-one
SMILES	c1cc(cc(c1)N)n2c(=O)c3cccnc3s2
Canonical_SMILES	Nc1cccc(c1)n1sc2c(c1=O)cccn2
InChI	1/C12H9N3OS/c13-8-3-1-4-9(7-8)15-12(16)10-5-2-6-14-11(10)17-15/h1-7H,13H2
InChI_3D	1S/C12H9N3OS/c13-8-3-1-4-9(7-8)15-12(16)10-5-2-6-14-11(10)17-15/h1-7H,13H2
AuxInfo	1/0/N:1,2,5,4,3,7,6,10,9,8,11,12,15,13,14,16,17/rA:26nCCCCCCCCCCCCNNNOSHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;s4d6;d5s6;d8;s8;d7s11;s9s12;s10;d12;s11s14;s1;s2;s3;s4;s5;s6;s7;s15;s15;/rC:5.787,1.3721,0;;.868,-.4978,0;4.787,1.3677,0;6.291,.5024,0;4.7897,-.3674,0;0,1.0058,0;1.736,-.0012,0;4.2858,.5024,0;5.7948,-.3718,0;1.736,1.0058,0;2.6938,-.3125,0;.868,1.5138,0;3.2858,.5023,0;6.2962,-1.2371,0;3.0028,-1.2636,0;2.6938,1.3169,0;6.0358,1.8059,0;-.4327,-.2506,0;.8677,-.9978,0;4.5364,1.8003,0;6.791,.5046,0;4.5391,-.8001,0;-.4337,1.2545,0;6.7962,-1.2363,0;6.0468,-1.6705,0;
Duplicates	CHEMBL102694
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102694.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102694.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102694.sdf