CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183748_p0 (98528)

Formula C₁₂H₁₂N₂O₂S

MW 248.3

InChIKey VDVWOIQDIASKLD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 2

Unbranched_Chain 1

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 2.2

logP 2.3544

PSA 65.92

MR 71.5

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.47347

PM7_Total_Energy_ev -2775.26573

PM7_Electronic_Energy_ev -17163.245

PM7_Dipole_Debye 6.6196

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.371

PM7_LUMO_Energy_ev -0.462

PM7_COSMO_Area_square_ang 262.48

PM7_COSMO_Volue_cubic_ang 281.67

PM7_Electron_Affinity_ev 0.462

PM7_Ionization_Energy_ev 8.371

PM7_Energy_Gap_ev 7.909

PM7_Global_Hardness_ev 3.9545

PM7_Global_Softness_ev 0.252876469844481

PM7_Chemical_Potential_ev -4.4165

PM7_Electronigativity_ev 4.4165

PM7_Back_Donation_Energy_ev -0.988625

PM7_Electrophilicity_ev 2.466237482614743

OPENEYE_Name (5~{Z})-5-(dimethylaminomethylene)-3-phenyl-thiazolidine-2,4-dione

SMILES c1ccc(cc1)N2C(=O)C(=CN(C)C)SC2=O

Canonical_SMILES CN(/C=C/1SC(=O)N(C1=O)c1ccccc1)C

InChI 1/C12H12N2O2S/c1-13(2)8-10-11(15)14(12(16)17-10)9-6-4-3-5-7-9/h3-8H,1-2H3

InChI_3D 1S/C12H12N2O2S/c1-13(2)8-10-11(15)14(12(16)17-10)9-6-4-3-5-7-9/h3-8H,1-2H3/b10-8-

AuxInfo 1/0/N:11,12,1,2,3,4,5,10,6,7,8,9,14,13,15,16,17/E:(1,2)(4,5)(6,7)/rA:29nCCCCCCCCCCCCNNOOSHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;w7;;;s6s8s9;s10s11s12;d8;d9;s7s9;s1;s2;s3;s4;s5;s10;s11;s11;s11;s12;s12;s12;/rC:2.7681,-2.4375,0;1.7737,-2.5438,0;3.1785,-1.5256,0;1.1838,-1.7299,0;2.5886,-.7117,0;1.5883,-.8097,0;-.3065,.9519,0;;1.3131,.9519,0;-1.2577,1.2606,0;-2.4171,2.5473,0;-.7231,2.908,0;1.0014,0,0;-1.466,2.2386,0;-.5889,-.8082,0;2.2646,1.2597,0;.5007,1.5426,0;3.0615,-2.8423,0;1.5705,-3.0006,0;3.6759,-1.4746,0;.6866,-1.783,0;2.7939,-.2557,0;-1.6291,.9258,0;-2.5715,2.0717,0;-2.2628,3.0229,0;-2.8927,2.7016,0;-1.0578,3.2795,0;-.3884,2.5366,0;-.3516,3.2427,0;

Duplicates ChEBI183748_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183748_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183748_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183748_p0.sdf

Formula	C₁₂H₁₂N₂O₂S
MW	248.3
InChIKey	VDVWOIQDIASKLD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	2
Unbranched_Chain	1
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	2.2
logP	2.3544
PSA	65.92
MR	71.5
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.47347
PM7_Total_Energy_ev	-2775.26573
PM7_Electronic_Energy_ev	-17163.245
PM7_Dipole_Debye	6.6196
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.371
PM7_LUMO_Energy_ev	-0.462
PM7_COSMO_Area_square_ang	262.48
PM7_COSMO_Volue_cubic_ang	281.67
PM7_Electron_Affinity_ev	0.462
PM7_Ionization_Energy_ev	8.371
PM7_Energy_Gap_ev	7.909
PM7_Global_Hardness_ev	3.9545
PM7_Global_Softness_ev	0.252876469844481
PM7_Chemical_Potential_ev	-4.4165
PM7_Electronigativity_ev	4.4165
PM7_Back_Donation_Energy_ev	-0.988625
PM7_Electrophilicity_ev	2.466237482614743
OPENEYE_Name	(5~{Z})-5-(dimethylaminomethylene)-3-phenyl-thiazolidine-2,4-dione
SMILES	c1ccc(cc1)N2C(=O)C(=CN(C)C)SC2=O
Canonical_SMILES	CN(/C=C/1SC(=O)N(C1=O)c1ccccc1)C
InChI	1/C12H12N2O2S/c1-13(2)8-10-11(15)14(12(16)17-10)9-6-4-3-5-7-9/h3-8H,1-2H3
InChI_3D	1S/C12H12N2O2S/c1-13(2)8-10-11(15)14(12(16)17-10)9-6-4-3-5-7-9/h3-8H,1-2H3/b10-8-
AuxInfo	1/0/N:11,12,1,2,3,4,5,10,6,7,8,9,14,13,15,16,17/E:(1,2)(4,5)(6,7)/rA:29nCCCCCCCCCCCCNNOOSHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;w7;;;s6s8s9;s10s11s12;d8;d9;s7s9;s1;s2;s3;s4;s5;s10;s11;s11;s11;s12;s12;s12;/rC:2.7681,-2.4375,0;1.7737,-2.5438,0;3.1785,-1.5256,0;1.1838,-1.7299,0;2.5886,-.7117,0;1.5883,-.8097,0;-.3065,.9519,0;;1.3131,.9519,0;-1.2577,1.2606,0;-2.4171,2.5473,0;-.7231,2.908,0;1.0014,0,0;-1.466,2.2386,0;-.5889,-.8082,0;2.2646,1.2597,0;.5007,1.5426,0;3.0615,-2.8423,0;1.5705,-3.0006,0;3.6759,-1.4746,0;.6866,-1.783,0;2.7939,-.2557,0;-1.6291,.9258,0;-2.5715,2.0717,0;-2.2628,3.0229,0;-2.8927,2.7016,0;-1.0578,3.2795,0;-.3884,2.5366,0;-.3516,3.2427,0;
Duplicates	ChEBI183748_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183748_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183748_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183748_p0.sdf