CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194388_p7 (107635)

Formula C₅H₇NO₂S

MW 145.18

InChIKey UPSMRUXNZUWKMB-BRMMOCHJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 17

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 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.04

logP -0.6878

PSA 90.24

MR 36.8889

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.04071

PM7_Total_Energy_ev -1659.95745

PM7_Electronic_Energy_ev -7340.80957

PM7_Dipole_Debye 18.76148

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.546

PM7_LUMO_Energy_ev -0.94

PM7_COSMO_Area_square_ang 161.47

PM7_COSMO_Volue_cubic_ang 161.25

PM7_Electron_Affinity_ev 0.94

PM7_Ionization_Energy_ev 8.546

PM7_Energy_Gap_ev 7.606

PM7_Global_Hardness_ev 3.803

PM7_Global_Softness_ev 0.2629503023928478

PM7_Chemical_Potential_ev -4.743

PM7_Electronigativity_ev 4.743

PM7_Back_Donation_Energy_ev -0.95075

PM7_Electrophilicity_ev 2.9576714435971603

OPENEYE_Name (3~{S})-3-azaniumyl-2,3-dihydrothiophene-5-carboxylate

SMILES C1=C(SCC1[NH3+])C(=O)[O-]

Canonical_SMILES OC(=O)C1=C[C@@H](CS1)[NH3+]

InChI 1/C5H7NO2S/c6-3-1-4(5(7)8)9-2-3/h1,3H,2,6H2,(H,7,8)/f/h6H

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

AuxInfo 1/1/N:1,4,5,2,3,6,7,8,9/E:(7,8)/F:m/E:m/rA:16cCCCCCN+OO-SHHHHHHH/rB:d1;s2;;s1s4;s5;d3;s3;s2s4;s1;s4;s4;s5;s6;s6;s6;/rC:;-.3065,.9518,0;-1.2577,1.2604,0;1.3133,.9518,0;1.0015,0,0;.8172,-1.7403,0;-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;1.3144,-1.7929,0;.7645,-2.2375,0;.32,-1.6876,0;

Duplicates ChEBI194388_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194388_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194388_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194388_p7.sdf

Formula	C₅H₇NO₂S
MW	145.18
InChIKey	UPSMRUXNZUWKMB-BRMMOCHJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	17
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	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.04
logP	-0.6878
PSA	90.24
MR	36.8889
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.04071
PM7_Total_Energy_ev	-1659.95745
PM7_Electronic_Energy_ev	-7340.80957
PM7_Dipole_Debye	18.76148
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.546
PM7_LUMO_Energy_ev	-0.94
PM7_COSMO_Area_square_ang	161.47
PM7_COSMO_Volue_cubic_ang	161.25
PM7_Electron_Affinity_ev	0.94
PM7_Ionization_Energy_ev	8.546
PM7_Energy_Gap_ev	7.606
PM7_Global_Hardness_ev	3.803
PM7_Global_Softness_ev	0.2629503023928478
PM7_Chemical_Potential_ev	-4.743
PM7_Electronigativity_ev	4.743
PM7_Back_Donation_Energy_ev	-0.95075
PM7_Electrophilicity_ev	2.9576714435971603
OPENEYE_Name	(3~{S})-3-azaniumyl-2,3-dihydrothiophene-5-carboxylate
SMILES	C1=C(SCC1[NH3+])C(=O)[O-]
Canonical_SMILES	OC(=O)C1=C[C@@H](CS1)[NH3+]
InChI	1/C5H7NO2S/c6-3-1-4(5(7)8)9-2-3/h1,3H,2,6H2,(H,7,8)/f/h6H
InChI_3D	1S/C5H7NO2S/c6-3-1-4(5(7)8)9-2-3/h1,3H,2,6H2,(H,7,8)/p+1/t3-/m0/s1
AuxInfo	1/1/N:1,4,5,2,3,6,7,8,9/E:(7,8)/F:m/E:m/rA:16cCCCCCN+OO-SHHHHHHH/rB:d1;s2;;s1s4;s5;d3;s3;s2s4;s1;s4;s4;s5;s6;s6;s6;/rC:;-.3065,.9518,0;-1.2577,1.2604,0;1.3133,.9518,0;1.0015,0,0;.8172,-1.7403,0;-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;1.3144,-1.7929,0;.7645,-2.2375,0;.32,-1.6876,0;
Duplicates	ChEBI194388_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194388_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194388_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194388_p7.sdf