CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195296 (108433)

Formula C₁₂H₁₁NO₃S

MW 249.28

InChIKey BZBRYBISKLKJCA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.51

logP 2.0757

PSA 76.54

MR 66.0025

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.40214

PM7_Total_Energy_ev -2870.66282

PM7_Electronic_Energy_ev -16890.35713

PM7_Dipole_Debye 2.66365

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.832

PM7_LUMO_Energy_ev -1.358

PM7_COSMO_Area_square_ang 266.3

PM7_COSMO_Volue_cubic_ang 278.61

PM7_Electron_Affinity_ev 1.358

PM7_Ionization_Energy_ev 8.832

PM7_Energy_Gap_ev 7.474

PM7_Global_Hardness_ev 3.737

PM7_Global_Softness_ev 0.2675943270002676

PM7_Chemical_Potential_ev -5.095

PM7_Electronigativity_ev 5.095

PM7_Back_Donation_Energy_ev -0.93425

PM7_Electrophilicity_ev 3.473243912229061

OPENEYE_Name ethyl 4-(3-oxoisothiazol-2-yl)benzoate

SMILES c1cc(ccc1C(=O)OCC)n2c(=O)ccs2

Canonical_SMILES CCOC(=O)c1ccc(cc1)n1sccc1=O

InChI 1/C12H11NO3S/c1-2-16-12(15)9-3-5-10(6-4-9)13-11(14)7-8-17-13/h3-8H,2H2,1H3

InChI_3D 1S/C12H11NO3S/c1-2-16-12(15)9-3-5-10(6-4-9)13-11(14)7-8-17-13/h3-8H,2H2,1H3

AuxInfo 1/0/N:11,12,1,2,3,4,7,8,5,6,9,10,13,14,15,16,17/E:(3,4)(5,6)/rA:28nCCCCCCCCCCCCNOOOSHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s5;;s11;s6s9;d9;d10;s10s12;s8s13;s1;s2;s3;s4;s7;s8;s11;s11;s11;s12;s12;/rC:3.9712,.8996,0;3.4374,2.5504,0;3.0148,.5903,0;2.4809,2.2411,0;4.1777,1.8781,0;2.2648,1.2595,0;;-.3065,.9518,0;1.0015,0,0;5.8428,2.4165,0;4.5676,4.7347,0;5.3098,4.0645,0;1.3133,.9518,0;1.5883,-.8097,0;6.585,1.7463,0;6.0521,3.3944,0;.5008,1.5426,0;4.3428,.565,0;3.5427,3.0392,0;2.9116,.101,0;2.1108,2.5773,0;-.2944,-.4041,0;-.7821,1.1061,0;4.9027,5.1058,0;4.2326,4.3636,0;4.1965,5.0698,0;4.9748,3.6934,0;5.6449,4.4356,0;

Duplicates ChEBI195296

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195296.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195296.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195296.sdf

Formula	C₁₂H₁₁NO₃S
MW	249.28
InChIKey	BZBRYBISKLKJCA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.51
logP	2.0757
PSA	76.54
MR	66.0025
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.40214
PM7_Total_Energy_ev	-2870.66282
PM7_Electronic_Energy_ev	-16890.35713
PM7_Dipole_Debye	2.66365
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.832
PM7_LUMO_Energy_ev	-1.358
PM7_COSMO_Area_square_ang	266.3
PM7_COSMO_Volue_cubic_ang	278.61
PM7_Electron_Affinity_ev	1.358
PM7_Ionization_Energy_ev	8.832
PM7_Energy_Gap_ev	7.474
PM7_Global_Hardness_ev	3.737
PM7_Global_Softness_ev	0.2675943270002676
PM7_Chemical_Potential_ev	-5.095
PM7_Electronigativity_ev	5.095
PM7_Back_Donation_Energy_ev	-0.93425
PM7_Electrophilicity_ev	3.473243912229061
OPENEYE_Name	ethyl 4-(3-oxoisothiazol-2-yl)benzoate
SMILES	c1cc(ccc1C(=O)OCC)n2c(=O)ccs2
Canonical_SMILES	CCOC(=O)c1ccc(cc1)n1sccc1=O
InChI	1/C12H11NO3S/c1-2-16-12(15)9-3-5-10(6-4-9)13-11(14)7-8-17-13/h3-8H,2H2,1H3
InChI_3D	1S/C12H11NO3S/c1-2-16-12(15)9-3-5-10(6-4-9)13-11(14)7-8-17-13/h3-8H,2H2,1H3
AuxInfo	1/0/N:11,12,1,2,3,4,7,8,5,6,9,10,13,14,15,16,17/E:(3,4)(5,6)/rA:28nCCCCCCCCCCCCNOOOSHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s5;;s11;s6s9;d9;d10;s10s12;s8s13;s1;s2;s3;s4;s7;s8;s11;s11;s11;s12;s12;/rC:3.9712,.8996,0;3.4374,2.5504,0;3.0148,.5903,0;2.4809,2.2411,0;4.1777,1.8781,0;2.2648,1.2595,0;;-.3065,.9518,0;1.0015,0,0;5.8428,2.4165,0;4.5676,4.7347,0;5.3098,4.0645,0;1.3133,.9518,0;1.5883,-.8097,0;6.585,1.7463,0;6.0521,3.3944,0;.5008,1.5426,0;4.3428,.565,0;3.5427,3.0392,0;2.9116,.101,0;2.1108,2.5773,0;-.2944,-.4041,0;-.7821,1.1061,0;4.9027,5.1058,0;4.2326,4.3636,0;4.1965,5.0698,0;4.9748,3.6934,0;5.6449,4.4356,0;
Duplicates	ChEBI195296
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195296.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195296.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195296.sdf