CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32631_p0 (10360)

Formula C₅H₁₀NO₂S

MW 148.2

InChIKey FFEARJCKVFRZRR-IBFXBPLSNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 20

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -2.22

logP 0.8517

PSA 88.62

MR 38.2192

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.6453

PM7_Total_Energy_ev -1704.96755

PM7_Electronic_Energy_ev -7830.31725

PM7_Dipole_Debye 7.87155

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.621

PM7_LUMO_Energy_ev 2.907

PM7_COSMO_Area_square_ang 178.69

PM7_COSMO_Volue_cubic_ang 182.02

PM7_Electron_Affinity_ev -2.907

PM7_Ionization_Energy_ev 4.621

PM7_Energy_Gap_ev 7.528

PM7_Global_Hardness_ev 3.764

PM7_Global_Softness_ev 0.26567481402763016

PM7_Chemical_Potential_ev -0.857

PM7_Electronigativity_ev 0.857

PM7_Back_Donation_Energy_ev -0.941

PM7_Electrophilicity_ev 0.09756230074388948

OPENEYE_Name (2~{S})-2-amino-4-methylsulfanyl-butanoate

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

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

InChI 1/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/p-1/fC5H10NO2S/q-1

InChI_3D 1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1

AuxInfo 1/1/N:2,3,4,5,1,6,7,8,9/E:(7,8)/F:m/E:m/rA:19cCCCCCNO-OSHHHHHHHHHH/rB:;;s3;s1s3;s5;s1;d1;s2s4;s2;s2;s2;s3;s3;s4;s4;s5;s6;s6;/rC:;2.9641,-2.866,0;.366,-1.366,0;1.2321,-1.866,0;-.5,-.866,0;-1.366,-.366,0;-.5,.866,0;1,0,0;2.0981,-2.366,0;2.7141,-3.299,0;3.2141,-2.433,0;3.3971,-3.116,0;.116,-1.799,0;.616,-.933,0;1.4821,-1.433,0;.9821,-2.299,0;-.75,-1.299,0;-1.799,-.616,0;-1.366,.134,0;

Duplicates ChEBI32631_p0;ChEBI32637_p0;ChEBI32644_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32631_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32631_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32631_p0.sdf

Formula	C₅H₁₀NO₂S
MW	148.2
InChIKey	FFEARJCKVFRZRR-IBFXBPLSNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	20
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-2.22
logP	0.8517
PSA	88.62
MR	38.2192
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.6453
PM7_Total_Energy_ev	-1704.96755
PM7_Electronic_Energy_ev	-7830.31725
PM7_Dipole_Debye	7.87155
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.621
PM7_LUMO_Energy_ev	2.907
PM7_COSMO_Area_square_ang	178.69
PM7_COSMO_Volue_cubic_ang	182.02
PM7_Electron_Affinity_ev	-2.907
PM7_Ionization_Energy_ev	4.621
PM7_Energy_Gap_ev	7.528
PM7_Global_Hardness_ev	3.764
PM7_Global_Softness_ev	0.26567481402763016
PM7_Chemical_Potential_ev	-0.857
PM7_Electronigativity_ev	0.857
PM7_Back_Donation_Energy_ev	-0.941
PM7_Electrophilicity_ev	0.09756230074388948
OPENEYE_Name	(2~{S})-2-amino-4-methylsulfanyl-butanoate
SMILES	C(=O)(C(CCSC)N)[O-]
Canonical_SMILES	CSCC[C@@H](C(=O)O)N
InChI	1/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/p-1/fC5H10NO2S/q-1
InChI_3D	1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
AuxInfo	1/1/N:2,3,4,5,1,6,7,8,9/E:(7,8)/F:m/E:m/rA:19cCCCCCNO-OSHHHHHHHHHH/rB:;;s3;s1s3;s5;s1;d1;s2s4;s2;s2;s2;s3;s3;s4;s4;s5;s6;s6;/rC:;2.9641,-2.866,0;.366,-1.366,0;1.2321,-1.866,0;-.5,-.866,0;-1.366,-.366,0;-.5,.866,0;1,0,0;2.0981,-2.366,0;2.7141,-3.299,0;3.2141,-2.433,0;3.3971,-3.116,0;.116,-1.799,0;.616,-.933,0;1.4821,-1.433,0;.9821,-2.299,0;-.75,-1.299,0;-1.799,-.616,0;-1.366,.134,0;
Duplicates	ChEBI32631_p0;ChEBI32637_p0;ChEBI32644_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32631_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32631_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32631_p0.sdf