CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105482 (5689)

Formula C₁₄H₁₁N₃O₂S

MW 285.32

InChIKey DQEXZNSIDDGEKG-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.26

logP 2.4786

PSA 92.23

MR 79.5297

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.85385

PM7_Total_Energy_ev -3193.68271

PM7_Electronic_Energy_ev -20856.34674

PM7_Dipole_Debye 2.36599

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.535

PM7_LUMO_Energy_ev -1.105

PM7_COSMO_Area_square_ang 289.3

PM7_COSMO_Volue_cubic_ang 315.52

PM7_Electron_Affinity_ev 1.105

PM7_Ionization_Energy_ev 8.535

PM7_Energy_Gap_ev 7.43

PM7_Global_Hardness_ev 3.715

PM7_Global_Softness_ev 0.2691790040376851

PM7_Chemical_Potential_ev -4.82

PM7_Electronigativity_ev 4.82

PM7_Back_Donation_Energy_ev -0.92875

PM7_Electrophilicity_ev 3.1268371467025573

OPENEYE_Name ~{N}-[3-(3-oxoisothiazolo[5,4-b]pyridin-2-yl)phenyl]acetamide

SMILES c1cc(cc(c1)NC(=O)C)n2c(=O)c3cccnc3s2

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

InChI 1/C14H11N3O2S/c1-9(18)16-10-4-2-5-11(8-10)17-14(19)12-6-3-7-15-13(12)20-17/h2-8H,1H3,(H,16,18)/f/h16H

InChI_3D 1S/C14H11N3O2S/c1-9(18)16-10-4-2-5-11(8-10)17-14(19)12-6-3-7-15-13(12)20-17/h2-8H,1H3,(H,16,18)

AuxInfo 1/1/N:14,1,2,5,4,3,7,6,13,10,9,8,11,12,15,17,16,19,18,20/F:m/rA:31nCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;s4d6;d5s6;d8;s8;;s13;d7s11;s9s12;s10s13;d12;d13;s11s16;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s17;/rC:5.7871,-.3672,0;;.868,-.4978,0;4.7871,-.3629,0;6.291,.5026,0;4.7896,1.3722,0;0,1.0058,0;1.736,-.0012,0;4.2858,.5024,0;5.7947,1.3767,0;1.736,1.0058,0;2.6938,-.3125,0;7.296,2.2407,0;7.7947,1.3739,0;.868,1.5138,0;3.2858,.5023,0;6.296,2.242,0;3.0028,-1.2636,0;7.7972,3.106,0;2.6938,1.3169,0;6.0359,-.801,0;-.4327,-.2506,0;.8677,-.9978,0;4.5365,-.7956,0;6.791,.5004,0;4.5389,1.8048,0;-.4337,1.2545,0;8.2281,1.6233,0;7.3614,1.1245,0;8.0441,.9406,0;6.0466,2.6754,0;

Duplicates CHEMBL105482

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105482.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105482.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105482.sdf

Formula	C₁₄H₁₁N₃O₂S
MW	285.32
InChIKey	DQEXZNSIDDGEKG-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.26
logP	2.4786
PSA	92.23
MR	79.5297
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.85385
PM7_Total_Energy_ev	-3193.68271
PM7_Electronic_Energy_ev	-20856.34674
PM7_Dipole_Debye	2.36599
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.535
PM7_LUMO_Energy_ev	-1.105
PM7_COSMO_Area_square_ang	289.3
PM7_COSMO_Volue_cubic_ang	315.52
PM7_Electron_Affinity_ev	1.105
PM7_Ionization_Energy_ev	8.535
PM7_Energy_Gap_ev	7.43
PM7_Global_Hardness_ev	3.715
PM7_Global_Softness_ev	0.2691790040376851
PM7_Chemical_Potential_ev	-4.82
PM7_Electronigativity_ev	4.82
PM7_Back_Donation_Energy_ev	-0.92875
PM7_Electrophilicity_ev	3.1268371467025573
OPENEYE_Name	~{N}-[3-(3-oxoisothiazolo[5,4-b]pyridin-2-yl)phenyl]acetamide
SMILES	c1cc(cc(c1)NC(=O)C)n2c(=O)c3cccnc3s2
Canonical_SMILES	CC(=O)Nc1cccc(c1)n1sc2c(c1=O)cccn2
InChI	1/C14H11N3O2S/c1-9(18)16-10-4-2-5-11(8-10)17-14(19)12-6-3-7-15-13(12)20-17/h2-8H,1H3,(H,16,18)/f/h16H
InChI_3D	1S/C14H11N3O2S/c1-9(18)16-10-4-2-5-11(8-10)17-14(19)12-6-3-7-15-13(12)20-17/h2-8H,1H3,(H,16,18)
AuxInfo	1/1/N:14,1,2,5,4,3,7,6,13,10,9,8,11,12,15,17,16,19,18,20/F:m/rA:31nCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;s4d6;d5s6;d8;s8;;s13;d7s11;s9s12;s10s13;d12;d13;s11s16;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s17;/rC:5.7871,-.3672,0;;.868,-.4978,0;4.7871,-.3629,0;6.291,.5026,0;4.7896,1.3722,0;0,1.0058,0;1.736,-.0012,0;4.2858,.5024,0;5.7947,1.3767,0;1.736,1.0058,0;2.6938,-.3125,0;7.296,2.2407,0;7.7947,1.3739,0;.868,1.5138,0;3.2858,.5023,0;6.296,2.242,0;3.0028,-1.2636,0;7.7972,3.106,0;2.6938,1.3169,0;6.0359,-.801,0;-.4327,-.2506,0;.8677,-.9978,0;4.5365,-.7956,0;6.791,.5004,0;4.5389,1.8048,0;-.4337,1.2545,0;8.2281,1.6233,0;7.3614,1.1245,0;8.0441,.9406,0;6.0466,2.6754,0;
Duplicates	CHEMBL105482
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105482.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105482.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105482.sdf