CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194861_m2_p7 (108048)

Formula C₅H₁₀NO₂S

MW 148.2

InChIKey IEYXUDKJVHYWOM-CVUBESGXNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 19

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.01

logP 0.3649

PSA 68.21

MR 40.5904

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.11953

PM7_Total_Energy_ev -1695.62207

PM7_Electronic_Energy_ev -8072.70685

PM7_Dipole_Debye 6.432

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.231

PM7_LUMO_Energy_ev -4.916

PM7_COSMO_Area_square_ang 172.71

PM7_COSMO_Volue_cubic_ang 171.48

PM7_Electron_Affinity_ev 4.916

PM7_Ionization_Energy_ev 13.231

PM7_Energy_Gap_ev 8.315

PM7_Global_Hardness_ev 4.1575

PM7_Global_Softness_ev 0.24052916416115455

PM7_Chemical_Potential_ev -9.0735

PM7_Electronigativity_ev 9.0735

PM7_Back_Donation_Energy_ev -1.039375

PM7_Electrophilicity_ev 9.901190889957908

OPENEYE_Name methyl (2~{S})-thiazolidin-3-ium-2-carboxylate

SMILES C(=O)(C1[NH2+]CCS1)OC

Canonical_SMILES COC(=O)[C@@H]1SCC[NH2+]1

InChI 1/C5H9NO2S/c1-8-5(7)4-6-2-3-9-4/h4,6H,2-3H2,1H3/p+1/fC5H10NO2S/h6H/q+1

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

AuxInfo 1/1/N:5,2,3,4,1,6,7,8,9/F:m/rA:19cCCCCCN+OOSHHHHHHHHHH/rB:;s2;s1;;s2s4;d1;s1s5;s3s4;s2;s2;s3;s3;s4;s5;s5;s5;s6;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;1.4903,-.1047,0;.9488,-.4972,0;

Duplicates ChEBI194861_m2_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194861_m2_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194861_m2_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194861_m2_p7.sdf

Formula	C₅H₁₀NO₂S
MW	148.2
InChIKey	IEYXUDKJVHYWOM-CVUBESGXNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	19
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.01
logP	0.3649
PSA	68.21
MR	40.5904
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.11953
PM7_Total_Energy_ev	-1695.62207
PM7_Electronic_Energy_ev	-8072.70685
PM7_Dipole_Debye	6.432
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.231
PM7_LUMO_Energy_ev	-4.916
PM7_COSMO_Area_square_ang	172.71
PM7_COSMO_Volue_cubic_ang	171.48
PM7_Electron_Affinity_ev	4.916
PM7_Ionization_Energy_ev	13.231
PM7_Energy_Gap_ev	8.315
PM7_Global_Hardness_ev	4.1575
PM7_Global_Softness_ev	0.24052916416115455
PM7_Chemical_Potential_ev	-9.0735
PM7_Electronigativity_ev	9.0735
PM7_Back_Donation_Energy_ev	-1.039375
PM7_Electrophilicity_ev	9.901190889957908
OPENEYE_Name	methyl (2~{S})-thiazolidin-3-ium-2-carboxylate
SMILES	C(=O)(C1[NH2+]CCS1)OC
Canonical_SMILES	COC(=O)[C@@H]1SCC[NH2+]1
InChI	1/C5H9NO2S/c1-8-5(7)4-6-2-3-9-4/h4,6H,2-3H2,1H3/p+1/fC5H10NO2S/h6H/q+1
InChI_3D	1S/C5H9NO2S/c1-8-5(7)4-6-2-3-9-4/h4,6H,2-3H2,1H3/p+1/t4-/m0/s1
AuxInfo	1/1/N:5,2,3,4,1,6,7,8,9/F:m/rA:19cCCCCCN+OOSHHHHHHHHHH/rB:;s2;s1;;s2s4;d1;s1s5;s3s4;s2;s2;s3;s3;s4;s5;s5;s5;s6;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;1.4903,-.1047,0;.9488,-.4972,0;
Duplicates	ChEBI194861_m2_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194861_m2_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194861_m2_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194861_m2_p7.sdf