CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194388_p0 (107634)

Formula C₅H₇NO₂S

MW 145.18

InChIKey UPSMRUXNZUWKMB-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.67

logP 0.7293

PSA 88.62

MR 35.6312

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.55632

PM7_Total_Energy_ev -1662.1058

PM7_Electronic_Energy_ev -7266.08655

PM7_Dipole_Debye 3.09392

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.712

PM7_LUMO_Energy_ev -0.748

PM7_COSMO_Area_square_ang 163.84

PM7_COSMO_Volue_cubic_ang 160.81

PM7_Electron_Affinity_ev 0.748

PM7_Ionization_Energy_ev 8.712

PM7_Energy_Gap_ev 7.964

PM7_Global_Hardness_ev 3.982

PM7_Global_Softness_ev 0.25113008538422904

PM7_Chemical_Potential_ev -4.73

PM7_Electronigativity_ev 4.73

PM7_Back_Donation_Energy_ev -0.9955

PM7_Electrophilicity_ev 2.8092541436464087

OPENEYE_Name (3~{S})-3-amino-2,3-dihydrothiophene-5-carboxylic acid

SMILES C1=C(SCC1N)C(=O)O

Canonical_SMILES N[C@@H]1CSC(=C1)C(=O)O

InChI 1/C5H7NO2S/c6-3-1-4(5(7)8)9-2-3/h1,3H,2,6H2,(H,7,8)/f/h7H

InChI_3D 1S/C5H7NO2S/c6-3-1-4(5(7)8)9-2-3/h1,3H,2,6H2,(H,7,8)/t3-/m0/s1

AuxInfo 1/1/N:1,4,5,2,3,6,7,8,9/E:(7,8)/F:1,4,5,2,3,6,8,7,9/rA:16cCCCCCNOOSHHHHHHH/rB:d1;s2;;s1s4;s5;d3;s3;s2s4;s1;s4;s4;s5;s6;s6;s8;/rC:;-.3065,.9518,0;-1.2577,1.2604,0;1.3133,.9518,0;1.0015,0,0;.8962,-.9944,0;-1.466,2.2385,0;-2.0006,.591,0;.5008,1.5426,0;-.2944,-.4041,0;1.5638,1.3845,0;1.7697,.7476,0;1.4904,-.1047,0;1.3004,-1.2887,0;.4392,-1.1974,0;-2.4761,.7453,0;

Duplicates ChEBI194388_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194388_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194388_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194388_p0.sdf

Formula	C₅H₇NO₂S
MW	145.18
InChIKey	UPSMRUXNZUWKMB-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.67
logP	0.7293
PSA	88.62
MR	35.6312
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.55632
PM7_Total_Energy_ev	-1662.1058
PM7_Electronic_Energy_ev	-7266.08655
PM7_Dipole_Debye	3.09392
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.712
PM7_LUMO_Energy_ev	-0.748
PM7_COSMO_Area_square_ang	163.84
PM7_COSMO_Volue_cubic_ang	160.81
PM7_Electron_Affinity_ev	0.748
PM7_Ionization_Energy_ev	8.712
PM7_Energy_Gap_ev	7.964
PM7_Global_Hardness_ev	3.982
PM7_Global_Softness_ev	0.25113008538422904
PM7_Chemical_Potential_ev	-4.73
PM7_Electronigativity_ev	4.73
PM7_Back_Donation_Energy_ev	-0.9955
PM7_Electrophilicity_ev	2.8092541436464087
OPENEYE_Name	(3~{S})-3-amino-2,3-dihydrothiophene-5-carboxylic acid
SMILES	C1=C(SCC1N)C(=O)O
Canonical_SMILES	N[C@@H]1CSC(=C1)C(=O)O
InChI	1/C5H7NO2S/c6-3-1-4(5(7)8)9-2-3/h1,3H,2,6H2,(H,7,8)/f/h7H
InChI_3D	1S/C5H7NO2S/c6-3-1-4(5(7)8)9-2-3/h1,3H,2,6H2,(H,7,8)/t3-/m0/s1
AuxInfo	1/1/N:1,4,5,2,3,6,7,8,9/E:(7,8)/F:1,4,5,2,3,6,8,7,9/rA:16cCCCCCNOOSHHHHHHH/rB:d1;s2;;s1s4;s5;d3;s3;s2s4;s1;s4;s4;s5;s6;s6;s8;/rC:;-.3065,.9518,0;-1.2577,1.2604,0;1.3133,.9518,0;1.0015,0,0;.8962,-.9944,0;-1.466,2.2385,0;-2.0006,.591,0;.5008,1.5426,0;-.2944,-.4041,0;1.5638,1.3845,0;1.7697,.7476,0;1.4904,-.1047,0;1.3004,-1.2887,0;.4392,-1.1974,0;-2.4761,.7453,0;
Duplicates	ChEBI194388_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194388_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194388_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194388_p0.sdf