CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194626_t0 (107800)

Formula C₁₂H₁₁NO₂S₂

MW 265.34

InChIKey JLQXGEOSIHYKNN-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 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.78

logP 2.935

PSA 100.57

MR 70.969

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.30845

PM7_Total_Energy_ev -2752.40997

PM7_Electronic_Energy_ev -16998.52714

PM7_Dipole_Debye 4.86758

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.903

PM7_LUMO_Energy_ev -1.23

PM7_COSMO_Area_square_ang 269.39

PM7_COSMO_Volue_cubic_ang 301.8

PM7_Electron_Affinity_ev 1.23

PM7_Ionization_Energy_ev 8.903

PM7_Energy_Gap_ev 7.673

PM7_Global_Hardness_ev 3.8365

PM7_Global_Softness_ev 0.260654242147791

PM7_Chemical_Potential_ev -5.0665

PM7_Electronigativity_ev 5.0665

PM7_Back_Donation_Energy_ev -0.959125

PM7_Electrophilicity_ev 3.3454219014726965

OPENEYE_Name 3-(1,3-benzothiazol-2-ylsulfanyl)pentane-2,4-dione

SMILES c1ccc2c(c1)nc(s2)SC(C(=O)C)C(=O)C

Canonical_SMILES CC(=O)C(C(=O)C)Sc1nc2c(s1)cccc2

InChI 1/C12H11NO2S2/c1-7(14)11(8(2)15)17-12-13-9-5-3-4-6-10(9)16-12/h3-6,11H,1-2H3

InChI_3D 1S/C12H11NO2S2/c1-7(14)11(8(2)15)17-12-13-9-5-3-4-6-10(9)16-12/h3-6,11H,1-2H3

AuxInfo 1/0/N:10,11,1,2,3,4,8,9,5,6,12,7,13,14,15,16,17/E:(1,2)(7,8)(14,15)/rA:28nCCCCCCCCCCCCNOOSSHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s9;s8s9;s5d7;d8;d9;s6s7;s7s12;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;6.4018,.8685,0;4.6697,1.8684,0;6.4019,-.1315,0;4.6696,2.8684,0;5.5357,1.3685,0;2.6938,-.3125,0;7.2678,1.3686,0;3.8037,1.3684,0;2.6938,1.3169,0;5.0358,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;6.9019,-.1315,0;5.9019,-.1315,0;6.4019,-.6315,0;4.1696,2.8684,0;5.1696,2.8684,0;4.6696,3.3684,0;5.7857,1.8015,0;

Duplicates ChEBI194626_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194626_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194626_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194626_t0.sdf

Formula	C₁₂H₁₁NO₂S₂
MW	265.34
InChIKey	JLQXGEOSIHYKNN-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	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.78
logP	2.935
PSA	100.57
MR	70.969
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.30845
PM7_Total_Energy_ev	-2752.40997
PM7_Electronic_Energy_ev	-16998.52714
PM7_Dipole_Debye	4.86758
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.903
PM7_LUMO_Energy_ev	-1.23
PM7_COSMO_Area_square_ang	269.39
PM7_COSMO_Volue_cubic_ang	301.8
PM7_Electron_Affinity_ev	1.23
PM7_Ionization_Energy_ev	8.903
PM7_Energy_Gap_ev	7.673
PM7_Global_Hardness_ev	3.8365
PM7_Global_Softness_ev	0.260654242147791
PM7_Chemical_Potential_ev	-5.0665
PM7_Electronigativity_ev	5.0665
PM7_Back_Donation_Energy_ev	-0.959125
PM7_Electrophilicity_ev	3.3454219014726965
OPENEYE_Name	3-(1,3-benzothiazol-2-ylsulfanyl)pentane-2,4-dione
SMILES	c1ccc2c(c1)nc(s2)SC(C(=O)C)C(=O)C
Canonical_SMILES	CC(=O)C(C(=O)C)Sc1nc2c(s1)cccc2
InChI	1/C12H11NO2S2/c1-7(14)11(8(2)15)17-12-13-9-5-3-4-6-10(9)16-12/h3-6,11H,1-2H3
InChI_3D	1S/C12H11NO2S2/c1-7(14)11(8(2)15)17-12-13-9-5-3-4-6-10(9)16-12/h3-6,11H,1-2H3
AuxInfo	1/0/N:10,11,1,2,3,4,8,9,5,6,12,7,13,14,15,16,17/E:(1,2)(7,8)(14,15)/rA:28nCCCCCCCCCCCCNOOSSHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s9;s8s9;s5d7;d8;d9;s6s7;s7s12;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;6.4018,.8685,0;4.6697,1.8684,0;6.4019,-.1315,0;4.6696,2.8684,0;5.5357,1.3685,0;2.6938,-.3125,0;7.2678,1.3686,0;3.8037,1.3684,0;2.6938,1.3169,0;5.0358,.5024,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;6.9019,-.1315,0;5.9019,-.1315,0;6.4019,-.6315,0;4.1696,2.8684,0;5.1696,2.8684,0;4.6696,3.3684,0;5.7857,1.8015,0;
Duplicates	ChEBI194626_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194626_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194626_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194626_t0.sdf