CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI224037_s0_p0 (108687)

Formula C₃H₅NO₄S

MW 151.14

InChIKey ADVPTQAUNPRNPO-HOUAQVLONA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 16

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -5.9

logP 0.186

PSA 119.83

MR 30.8635

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.81004

PM7_Total_Energy_ev -1979.65379

PM7_Electronic_Energy_ev -7949.71541

PM7_Dipole_Debye 4.17528

PM7_Point_Group C1

PM7_HOMO_Energy_ev 1.471

PM7_LUMO_Energy_ev 10.084

PM7_COSMO_Area_square_ang 157.1

PM7_COSMO_Volue_cubic_ang 153.76

PM7_Electron_Affinity_ev -10.084

PM7_Ionization_Energy_ev -1.471

PM7_Energy_Gap_ev 8.613

PM7_Global_Hardness_ev 4.3065

PM7_Global_Softness_ev 0.2322071287588529

PM7_Chemical_Potential_ev 5.7775

PM7_Electronigativity_ev -5.7775

PM7_Back_Donation_Energy_ev -1.076625

PM7_Electrophilicity_ev 3.8754796528503426

OPENEYE_Name (2~{R})-2-amino-3-oxidosulfinyl-propanoate

SMILES C(=O)(C(CS(=O)[O-])N)[O-]

Canonical_SMILES O[S@](=O)C[C@@H](C(=O)O)N

InChI 1/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/p-2/fC3H5NO4S/q-2

InChI_3D 1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1

AuxInfo 1/1/N:2,3,1,4,5,7,6,8,9/E:(5,6)(7,8)/F:m/E:m/rA:14cCCCNO-O-OOSHHHHH/rB:;s1s2;s3;s1;;d1;;s2s6d8;s2;s2;s3;s4;s4;/rC:;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;-.5,.866,0;2.0981,-1.366,0;1,0,0;1.2321,-2.866,0;1.2321,-1.866,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.799,-.616,0;-1.366,.134,0;

Duplicates ChEBI224037_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000224000-0000224249/ChEBI224037_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000224000-0000224249/ChEBI224037_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000224000-0000224249/ChEBI224037_s0_p0.sdf

Formula	C₃H₅NO₄S
MW	151.14
InChIKey	ADVPTQAUNPRNPO-HOUAQVLONA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	16
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-5.9
logP	0.186
PSA	119.83
MR	30.8635
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.81004
PM7_Total_Energy_ev	-1979.65379
PM7_Electronic_Energy_ev	-7949.71541
PM7_Dipole_Debye	4.17528
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	1.471
PM7_LUMO_Energy_ev	10.084
PM7_COSMO_Area_square_ang	157.1
PM7_COSMO_Volue_cubic_ang	153.76
PM7_Electron_Affinity_ev	-10.084
PM7_Ionization_Energy_ev	-1.471
PM7_Energy_Gap_ev	8.613
PM7_Global_Hardness_ev	4.3065
PM7_Global_Softness_ev	0.2322071287588529
PM7_Chemical_Potential_ev	5.7775
PM7_Electronigativity_ev	-5.7775
PM7_Back_Donation_Energy_ev	-1.076625
PM7_Electrophilicity_ev	3.8754796528503426
OPENEYE_Name	(2~{R})-2-amino-3-oxidosulfinyl-propanoate
SMILES	C(=O)(C(CS(=O)[O-])N)[O-]
Canonical_SMILES	O[S@](=O)C[C@@H](C(=O)O)N
InChI	1/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/p-2/fC3H5NO4S/q-2
InChI_3D	1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1
AuxInfo	1/1/N:2,3,1,4,5,7,6,8,9/E:(5,6)(7,8)/F:m/E:m/rA:14cCCCNO-O-OOSHHHHH/rB:;s1s2;s3;s1;;d1;;s2s6d8;s2;s2;s3;s4;s4;/rC:;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;-.5,.866,0;2.0981,-1.366,0;1,0,0;1.2321,-2.866,0;1.2321,-1.866,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.799,-.616,0;-1.366,.134,0;
Duplicates	ChEBI224037_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000224000-0000224249/ChEBI224037_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000224000-0000224249/ChEBI224037_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000224000-0000224249/ChEBI224037_s0_p0.sdf