CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102831 (2944)

Formula C₁₁H₇N₃OS

MW 229.26

InChIKey ZLPZUKMJXSZSFQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 25

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.09

logP 1.8422

PSA 76.02

MR 63.012

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.415

PM7_Total_Energy_ev -2474.98495

PM7_Electronic_Energy_ev -14433.30963

PM7_Dipole_Debye 1.91091

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.701

PM7_LUMO_Energy_ev -1.242

PM7_COSMO_Area_square_ang 232.51

PM7_COSMO_Volue_cubic_ang 245.89

PM7_Electron_Affinity_ev 1.242

PM7_Ionization_Energy_ev 8.701

PM7_Energy_Gap_ev 7.459

PM7_Global_Hardness_ev 3.7295

PM7_Global_Softness_ev 0.2681324574339724

PM7_Chemical_Potential_ev -4.9715

PM7_Electronigativity_ev 4.9715

PM7_Back_Donation_Energy_ev -0.932375

PM7_Electrophilicity_ev 3.313555738034589

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

SMILES c1ccnc(c1)n2c(=O)c3cccnc3s2

Canonical_SMILES O=c1c2cccnc2sn1c1ccccn1

InChI 1/C11H7N3OS/c15-11-8-4-3-7-13-10(8)16-14(11)9-5-1-2-6-12-9/h1-7H

InChI_3D 1S/C11H7N3OS/c15-11-8-4-3-7-13-10(8)16-14(11)9-5-1-2-6-12-9/h1-7H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16/rA:23nCCCCCCCCCCCNNNOSHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d8;s8;d6s9;d7s10;s9s11;d11;s10s14;s1;s2;s3;s4;s5;s6;s7;/rC:5.7858,1.3745,0;6.2909,.5114,0;;.868,-.4978,0;4.7858,1.3744,0;5.791,-.3606,0;0,1.0058,0;1.736,-.0012,0;4.2858,.5024,0;1.736,1.0058,0;2.6938,-.3125,0;4.7859,-.3696,0;.868,1.5138,0;3.2858,.5023,0;3.0028,-1.2636,0;2.6938,1.3169,0;6.0345,1.8083,0;6.7909,.5137,0;-.4327,-.2506,0;.8677,-.9978,0;4.5351,1.807,0;6.0435,-.7921,0;-.4337,1.2545,0;

Duplicates CHEMBL102831

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102831.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102831.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102831.sdf

Formula	C₁₁H₇N₃OS
MW	229.26
InChIKey	ZLPZUKMJXSZSFQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	25
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.09
logP	1.8422
PSA	76.02
MR	63.012
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.415
PM7_Total_Energy_ev	-2474.98495
PM7_Electronic_Energy_ev	-14433.30963
PM7_Dipole_Debye	1.91091
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.701
PM7_LUMO_Energy_ev	-1.242
PM7_COSMO_Area_square_ang	232.51
PM7_COSMO_Volue_cubic_ang	245.89
PM7_Electron_Affinity_ev	1.242
PM7_Ionization_Energy_ev	8.701
PM7_Energy_Gap_ev	7.459
PM7_Global_Hardness_ev	3.7295
PM7_Global_Softness_ev	0.2681324574339724
PM7_Chemical_Potential_ev	-4.9715
PM7_Electronigativity_ev	4.9715
PM7_Back_Donation_Energy_ev	-0.932375
PM7_Electrophilicity_ev	3.313555738034589
OPENEYE_Name	2-(2-pyridyl)isothiazolo[5,4-b]pyridin-3-one
SMILES	c1ccnc(c1)n2c(=O)c3cccnc3s2
Canonical_SMILES	O=c1c2cccnc2sn1c1ccccn1
InChI	1/C11H7N3OS/c15-11-8-4-3-7-13-10(8)16-14(11)9-5-1-2-6-12-9/h1-7H
InChI_3D	1S/C11H7N3OS/c15-11-8-4-3-7-13-10(8)16-14(11)9-5-1-2-6-12-9/h1-7H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16/rA:23nCCCCCCCCCCCNNNOSHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d8;s8;d6s9;d7s10;s9s11;d11;s10s14;s1;s2;s3;s4;s5;s6;s7;/rC:5.7858,1.3745,0;6.2909,.5114,0;;.868,-.4978,0;4.7858,1.3744,0;5.791,-.3606,0;0,1.0058,0;1.736,-.0012,0;4.2858,.5024,0;1.736,1.0058,0;2.6938,-.3125,0;4.7859,-.3696,0;.868,1.5138,0;3.2858,.5023,0;3.0028,-1.2636,0;2.6938,1.3169,0;6.0345,1.8083,0;6.7909,.5137,0;-.4327,-.2506,0;.8677,-.9978,0;4.5351,1.807,0;6.0435,-.7921,0;-.4337,1.2545,0;
Duplicates	CHEMBL102831
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102831.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102831.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102831.sdf