CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194774 (107957)

Formula C₁₂H₁₁NO₂S

MW 233.28

InChIKey LHYDRQQHIJUWDE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.99

logP 2.9868

PSA 67.43

MR 63.6365

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.9995

PM7_Total_Energy_ev -2575.36456

PM7_Electronic_Energy_ev -15137.36606

PM7_Dipole_Debye 2.75423

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.351

PM7_LUMO_Energy_ev -1.252

PM7_COSMO_Area_square_ang 258.73

PM7_COSMO_Volue_cubic_ang 267.45

PM7_Electron_Affinity_ev 1.252

PM7_Ionization_Energy_ev 9.351

PM7_Energy_Gap_ev 8.099

PM7_Global_Hardness_ev 4.0495

PM7_Global_Softness_ev 0.24694406716878628

PM7_Chemical_Potential_ev -5.3015

PM7_Electronigativity_ev 5.3015

PM7_Back_Donation_Energy_ev -1.012375

PM7_Electrophilicity_ev 3.4702929065316708

OPENEYE_Name ethyl 3-thiazol-2-ylbenzoate

SMILES c1cc(cc(c1)C(=O)OCC)c2nccs2

Canonical_SMILES CCOC(=O)c1cccc(c1)c1nccs1

InChI 1/C12H11NO2S/c1-2-15-12(14)10-5-3-4-9(8-10)11-13-6-7-16-11/h3-8H,2H2,1H3

InChI_3D 1S/C12H11NO2S/c1-2-15-12(14)10-5-3-4-9(8-10)11-13-6-7-16-11/h3-8H,2H2,1H3

AuxInfo 1/0/N:11,12,1,2,3,5,6,4,7,8,9,10,13,14,15,16/rA:27nCCCCCCCCCCCCNOOSHHHHHHHHHHH/rB:d1;s1;;;d5;s2d4;d3s4;s7;s8;;s11;s5d9;d10;s10s12;s6s9;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;/rC:3.4253,2.5492,0;2.4752,2.2373,0;4.1724,1.8766,0;3.0117,.5871,0;;-.3065,.9519,0;2.2646,1.2597,0;3.9694,.8922,0;1.3131,.9519,0;4.7126,.2232,0;7.1501,-.8058,0;6.4069,-.1367,0;1.0014,0,0;4.5048,-.755,0;5.6636,.5323,0;.5007,1.5426,0;3.5285,3.0384,0;2.1036,2.5718,0;4.6475,2.0326,0;2.9063,.0984,0;-.2944,-.4041,0;-.7821,1.1062,0;7.4846,-.4342,0;6.8156,-1.1774,0;7.5217,-1.1403,0;6.0723,-.5083,0;6.7414,.2349,0;

Duplicates ChEBI194774

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194774.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194774.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194774.sdf

Formula	C₁₂H₁₁NO₂S
MW	233.28
InChIKey	LHYDRQQHIJUWDE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.99
logP	2.9868
PSA	67.43
MR	63.6365
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.9995
PM7_Total_Energy_ev	-2575.36456
PM7_Electronic_Energy_ev	-15137.36606
PM7_Dipole_Debye	2.75423
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.351
PM7_LUMO_Energy_ev	-1.252
PM7_COSMO_Area_square_ang	258.73
PM7_COSMO_Volue_cubic_ang	267.45
PM7_Electron_Affinity_ev	1.252
PM7_Ionization_Energy_ev	9.351
PM7_Energy_Gap_ev	8.099
PM7_Global_Hardness_ev	4.0495
PM7_Global_Softness_ev	0.24694406716878628
PM7_Chemical_Potential_ev	-5.3015
PM7_Electronigativity_ev	5.3015
PM7_Back_Donation_Energy_ev	-1.012375
PM7_Electrophilicity_ev	3.4702929065316708
OPENEYE_Name	ethyl 3-thiazol-2-ylbenzoate
SMILES	c1cc(cc(c1)C(=O)OCC)c2nccs2
Canonical_SMILES	CCOC(=O)c1cccc(c1)c1nccs1
InChI	1/C12H11NO2S/c1-2-15-12(14)10-5-3-4-9(8-10)11-13-6-7-16-11/h3-8H,2H2,1H3
InChI_3D	1S/C12H11NO2S/c1-2-15-12(14)10-5-3-4-9(8-10)11-13-6-7-16-11/h3-8H,2H2,1H3
AuxInfo	1/0/N:11,12,1,2,3,5,6,4,7,8,9,10,13,14,15,16/rA:27nCCCCCCCCCCCCNOOSHHHHHHHHHHH/rB:d1;s1;;;d5;s2d4;d3s4;s7;s8;;s11;s5d9;d10;s10s12;s6s9;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;/rC:3.4253,2.5492,0;2.4752,2.2373,0;4.1724,1.8766,0;3.0117,.5871,0;;-.3065,.9519,0;2.2646,1.2597,0;3.9694,.8922,0;1.3131,.9519,0;4.7126,.2232,0;7.1501,-.8058,0;6.4069,-.1367,0;1.0014,0,0;4.5048,-.755,0;5.6636,.5323,0;.5007,1.5426,0;3.5285,3.0384,0;2.1036,2.5718,0;4.6475,2.0326,0;2.9063,.0984,0;-.2944,-.4041,0;-.7821,1.1062,0;7.4846,-.4342,0;6.8156,-1.1774,0;7.5217,-1.1403,0;6.0723,-.5083,0;6.7414,.2349,0;
Duplicates	ChEBI194774
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194774.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194774.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194774.sdf