CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195332 (108457)

Formula C₁₂H₁₃NO₂S

MW 235.3

InChIKey GCSZJMUFYOAHFY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.14

logP 2.0789

PSA 70.47

MR 67.275

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.41009

PM7_Total_Energy_ev -2602.9929

PM7_Electronic_Energy_ev -15988.92637

PM7_Dipole_Debye 5.41261

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.294

PM7_LUMO_Energy_ev -0.747

PM7_COSMO_Area_square_ang 253.59

PM7_COSMO_Volue_cubic_ang 274.09

PM7_Electron_Affinity_ev 0.747

PM7_Ionization_Energy_ev 8.294

PM7_Energy_Gap_ev 7.547

PM7_Global_Hardness_ev 3.7735

PM7_Global_Softness_ev 0.26500596263415926

PM7_Chemical_Potential_ev -4.5205

PM7_Electronigativity_ev 4.5205

PM7_Back_Donation_Energy_ev -0.943375

PM7_Electrophilicity_ev 2.7076878561017623

OPENEYE_Name (1~{Z})-1-(3-ethyl-5-hydroxy-1,3-benzothiazol-2-ylidene)propan-2-one

SMILES c1cc2c(cc1O)N(C(=CC(=O)C)S2)CC

Canonical_SMILES CCn1/c(=C/C(=O)C)/sc2c1cc(O)cc2

InChI 1/C12H13NO2S/c1-3-13-10-7-9(15)4-5-11(10)16-12(13)6-8(2)14/h4-7,15H,3H2,1-2H3

InChI_3D 1S/C12H13NO2S/c1-3-13-10-7-9(15)4-5-11(10)16-12(13)6-8(2)14/h4-7,15H,3H2,1-2H3/b12-6-

AuxInfo 1/0/N:11,10,12,1,2,8,3,9,5,4,6,7,13,14,15,16/rA:29nCCCCCCCCCCCCNOOSHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;w7;s8;s9;;s11;s4s7s12;d9;s5;s6s7;s1;s2;s3;s8;s10;s10;s10;s11;s11;s11;s12;s12;s15;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;1.736,-.0012,0;;1.736,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;4.7857,1.3684,0;5.7857,1.3685,0;3.3117,-2.2146,0;3.0028,-1.2636,0;2.6938,-.3125,0;4.2857,2.2344,0;-.8653,-.5013,0;2.6938,1.3169,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;4.5358,.0694,0;5.7857,1.8685,0;5.7858,.8685,0;6.2857,1.3685,0;3.7873,-2.0602,0;2.8362,-2.3691,0;3.4662,-2.6902,0;2.5272,-1.4181,0;3.4783,-1.1091,0;-.8646,-1.0013,0;

Duplicates ChEBI195332

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195332.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195332.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195332.sdf

Formula	C₁₂H₁₃NO₂S
MW	235.3
InChIKey	GCSZJMUFYOAHFY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.14
logP	2.0789
PSA	70.47
MR	67.275
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.41009
PM7_Total_Energy_ev	-2602.9929
PM7_Electronic_Energy_ev	-15988.92637
PM7_Dipole_Debye	5.41261
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.294
PM7_LUMO_Energy_ev	-0.747
PM7_COSMO_Area_square_ang	253.59
PM7_COSMO_Volue_cubic_ang	274.09
PM7_Electron_Affinity_ev	0.747
PM7_Ionization_Energy_ev	8.294
PM7_Energy_Gap_ev	7.547
PM7_Global_Hardness_ev	3.7735
PM7_Global_Softness_ev	0.26500596263415926
PM7_Chemical_Potential_ev	-4.5205
PM7_Electronigativity_ev	4.5205
PM7_Back_Donation_Energy_ev	-0.943375
PM7_Electrophilicity_ev	2.7076878561017623
OPENEYE_Name	(1~{Z})-1-(3-ethyl-5-hydroxy-1,3-benzothiazol-2-ylidene)propan-2-one
SMILES	c1cc2c(cc1O)N(C(=CC(=O)C)S2)CC
Canonical_SMILES	CCn1/c(=C/C(=O)C)/sc2c1cc(O)cc2
InChI	1/C12H13NO2S/c1-3-13-10-7-9(15)4-5-11(10)16-12(13)6-8(2)14/h4-7,15H,3H2,1-2H3
InChI_3D	1S/C12H13NO2S/c1-3-13-10-7-9(15)4-5-11(10)16-12(13)6-8(2)14/h4-7,15H,3H2,1-2H3/b12-6-
AuxInfo	1/0/N:11,10,12,1,2,8,3,9,5,4,6,7,13,14,15,16/rA:29nCCCCCCCCCCCCNOOSHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;w7;s8;s9;;s11;s4s7s12;d9;s5;s6s7;s1;s2;s3;s8;s10;s10;s10;s11;s11;s11;s12;s12;s15;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;1.736,-.0012,0;;1.736,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;4.7857,1.3684,0;5.7857,1.3685,0;3.3117,-2.2146,0;3.0028,-1.2636,0;2.6938,-.3125,0;4.2857,2.2344,0;-.8653,-.5013,0;2.6938,1.3169,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;4.5358,.0694,0;5.7857,1.8685,0;5.7858,.8685,0;6.2857,1.3685,0;3.7873,-2.0602,0;2.8362,-2.3691,0;3.4662,-2.6902,0;2.5272,-1.4181,0;3.4783,-1.1091,0;-.8646,-1.0013,0;
Duplicates	ChEBI195332
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195332.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195332.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195332.sdf