CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32442_p0 (10297)

Formula C₃H₆NO₂S

MW 120.15

InChIKey XUJNEKJLAYXESH-UICIJNJTNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 14

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -2.67

logP 0.0284

PSA 102.12

MR 28.9432

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.75351

PM7_Total_Energy_ev -1405.3696

PM7_Electronic_Energy_ev -5424.07066

PM7_Dipole_Debye 4.46282

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.914

PM7_LUMO_Energy_ev 3.027

PM7_COSMO_Area_square_ang 141.41

PM7_COSMO_Volue_cubic_ang 136.96

PM7_Electron_Affinity_ev -3.027

PM7_Ionization_Energy_ev 4.914

PM7_Energy_Gap_ev 7.941

PM7_Global_Hardness_ev 3.9705

PM7_Global_Softness_ev 0.2518574486840448

PM7_Chemical_Potential_ev -0.9435

PM7_Electronigativity_ev 0.9435

PM7_Back_Donation_Energy_ev -0.992625

PM7_Electrophilicity_ev 0.1121007744616547

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

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

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

InChI 1/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-1/fC3H6NO2S/q-1

InChI_3D 1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1

AuxInfo 1/1/N:2,3,1,4,5,6,7/E:(5,6)/F:m/E:m/rA:13cCCCNO-OSHHHHHH/rB:;s1s2;s3;s1;d1;s2;s2;s2;s3;s4;s4;s7;/rC:;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;-.5,.866,0;1,0,0;1.2321,-1.866,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.799,-.616,0;-1.366,.134,0;1.6651,-1.616,0;

Duplicates ChEBI32442_p0;ChEBI32449_p0;ChEBI32456_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32442_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32442_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32442_p0.sdf

Formula	C₃H₆NO₂S
MW	120.15
InChIKey	XUJNEKJLAYXESH-UICIJNJTNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	14
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-2.67
logP	0.0284
PSA	102.12
MR	28.9432
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.75351
PM7_Total_Energy_ev	-1405.3696
PM7_Electronic_Energy_ev	-5424.07066
PM7_Dipole_Debye	4.46282
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.914
PM7_LUMO_Energy_ev	3.027
PM7_COSMO_Area_square_ang	141.41
PM7_COSMO_Volue_cubic_ang	136.96
PM7_Electron_Affinity_ev	-3.027
PM7_Ionization_Energy_ev	4.914
PM7_Energy_Gap_ev	7.941
PM7_Global_Hardness_ev	3.9705
PM7_Global_Softness_ev	0.2518574486840448
PM7_Chemical_Potential_ev	-0.9435
PM7_Electronigativity_ev	0.9435
PM7_Back_Donation_Energy_ev	-0.992625
PM7_Electrophilicity_ev	0.1121007744616547
OPENEYE_Name	(2~{R})-2-amino-3-sulfanyl-propanoate
SMILES	C(=O)(C(CS)N)[O-]
Canonical_SMILES	N[C@H](C(=O)O)CS
InChI	1/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-1/fC3H6NO2S/q-1
InChI_3D	1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1
AuxInfo	1/1/N:2,3,1,4,5,6,7/E:(5,6)/F:m/E:m/rA:13cCCCNO-OSHHHHHH/rB:;s1s2;s3;s1;d1;s2;s2;s2;s3;s4;s4;s7;/rC:;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;-.5,.866,0;1,0,0;1.2321,-1.866,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.799,-.616,0;-1.366,.134,0;1.6651,-1.616,0;
Duplicates	ChEBI32442_p0;ChEBI32449_p0;ChEBI32456_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32442_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32442_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32442_p0.sdf