CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194861_m2_p0 (108047)

Formula C₅H₉NO₂S

MW 147.19

InChIKey IEYXUDKJVHYWOM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.01

logP 0.1507

PSA 63.63

MR 39.6277

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.08691

PM7_Total_Energy_ev -1689.16181

PM7_Electronic_Energy_ev -7814.36418

PM7_Dipole_Debye 1.27862

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.014

PM7_LUMO_Energy_ev -0.583

PM7_COSMO_Area_square_ang 170.72

PM7_COSMO_Volue_cubic_ang 169.35

PM7_Electron_Affinity_ev 0.583

PM7_Ionization_Energy_ev 9.014

PM7_Energy_Gap_ev 8.431

PM7_Global_Hardness_ev 4.2155

PM7_Global_Softness_ev 0.23721978412999645

PM7_Chemical_Potential_ev -4.7985

PM7_Electronigativity_ev 4.7985

PM7_Back_Donation_Energy_ev -1.053875

PM7_Electrophilicity_ev 2.73106419760408

OPENEYE_Name methyl (2~{S})-thiazolidine-2-carboxylate

SMILES C(=O)(C1NCCS1)OC

Canonical_SMILES COC(=O)[C@H]1NCCS1

InChI 1/C5H9NO2S/c1-8-5(7)4-6-2-3-9-4/h4,6H,2-3H2,1H3

InChI_3D 1S/C5H9NO2S/c1-8-5(7)4-6-2-3-9-4/h4,6H,2-3H2,1H3/t4-/m0/s1

AuxInfo 1/0/N:5,2,3,4,1,6,7,8,9/rA:18cCCCCCNOOSHHHHHHHHH/rB:;s2;s1;;s2s4;d1;s1s5;s3s4;s2;s2;s3;s3;s4;s5;s5;s5;s6;/rC:1.814,1.8174,0;;-.3065,.9519,0;1.3131,.9519,0;3.3148,2.6819,0;1.0014,0,0;1.3148,2.684,0;2.814,1.8164,0;.5007,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;1.7695,.7478,0;3.7476,2.4315,0;2.8821,2.9324,0;3.5653,3.1147,0;1.2948,-.4048,0;

Duplicates ChEBI194861_m2_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194861_m2_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194861_m2_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194861_m2_p0.sdf

Formula	C₅H₉NO₂S
MW	147.19
InChIKey	IEYXUDKJVHYWOM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.01
logP	0.1507
PSA	63.63
MR	39.6277
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.08691
PM7_Total_Energy_ev	-1689.16181
PM7_Electronic_Energy_ev	-7814.36418
PM7_Dipole_Debye	1.27862
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.014
PM7_LUMO_Energy_ev	-0.583
PM7_COSMO_Area_square_ang	170.72
PM7_COSMO_Volue_cubic_ang	169.35
PM7_Electron_Affinity_ev	0.583
PM7_Ionization_Energy_ev	9.014
PM7_Energy_Gap_ev	8.431
PM7_Global_Hardness_ev	4.2155
PM7_Global_Softness_ev	0.23721978412999645
PM7_Chemical_Potential_ev	-4.7985
PM7_Electronigativity_ev	4.7985
PM7_Back_Donation_Energy_ev	-1.053875
PM7_Electrophilicity_ev	2.73106419760408
OPENEYE_Name	methyl (2~{S})-thiazolidine-2-carboxylate
SMILES	C(=O)(C1NCCS1)OC
Canonical_SMILES	COC(=O)[C@H]1NCCS1
InChI	1/C5H9NO2S/c1-8-5(7)4-6-2-3-9-4/h4,6H,2-3H2,1H3
InChI_3D	1S/C5H9NO2S/c1-8-5(7)4-6-2-3-9-4/h4,6H,2-3H2,1H3/t4-/m0/s1
AuxInfo	1/0/N:5,2,3,4,1,6,7,8,9/rA:18cCCCCCNOOSHHHHHHHHH/rB:;s2;s1;;s2s4;d1;s1s5;s3s4;s2;s2;s3;s3;s4;s5;s5;s5;s6;/rC:1.814,1.8174,0;;-.3065,.9519,0;1.3131,.9519,0;3.3148,2.6819,0;1.0014,0,0;1.3148,2.684,0;2.814,1.8164,0;.5007,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;1.7695,.7478,0;3.7476,2.4315,0;2.8821,2.9324,0;3.5653,3.1147,0;1.2948,-.4048,0;
Duplicates	ChEBI194861_m2_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194861_m2_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194861_m2_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194861_m2_p0.sdf