CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI21362_p0 (7319)

Formula C₅H₁₂N₂OS

MW 148.22

InChIKey GSYTVXOARWSQSV-IAUQMDSZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.76

logP 0.9527

PSA 94.41

MR 39.3548

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.67828

PM7_Total_Energy_ev -1621.30268

PM7_Electronic_Energy_ev -7944.01945

PM7_Dipole_Debye 3.0604

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.457

PM7_LUMO_Energy_ev 0.203

PM7_COSMO_Area_square_ang 184.59

PM7_COSMO_Volue_cubic_ang 188.68

PM7_Electron_Affinity_ev -0.203

PM7_Ionization_Energy_ev 8.457

PM7_Energy_Gap_ev 8.66

PM7_Global_Hardness_ev 4.33

PM7_Global_Softness_ev 0.23094688221709006

PM7_Chemical_Potential_ev -4.127

PM7_Electronigativity_ev 4.127

PM7_Back_Donation_Energy_ev -1.0825

PM7_Electrophilicity_ev 1.966758545034642

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

SMILES C(=O)(C(CCSC)N)N

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

InChI 1/C5H12N2OS/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H2,7,8)/f/h7H2

InChI_3D 1S/C5H12N2OS/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H2,7,8)/t4-/m0/s1

AuxInfo 1/1/N:2,3,4,5,1,7,6,8,9/F:m/rA:21cCCCCCNNOSHHHHHHHHHHHH/rB:;;s3;s1s3;s1;s5;d1;s2s4;s2;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;/rC:;-2.5,-4.3301,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,-.866,0;-.5,.866,0;.366,-1.366,0;1,0,0;-2,-3.4641,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-.933,-.616,0;-.25,1.299,0;-1,.866,0;.799,-1.116,0;.366,-1.866,0;

Duplicates ChEBI21362_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21362_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21362_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21362_p0.sdf

Formula	C₅H₁₂N₂OS
MW	148.22
InChIKey	GSYTVXOARWSQSV-IAUQMDSZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.76
logP	0.9527
PSA	94.41
MR	39.3548
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.67828
PM7_Total_Energy_ev	-1621.30268
PM7_Electronic_Energy_ev	-7944.01945
PM7_Dipole_Debye	3.0604
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.457
PM7_LUMO_Energy_ev	0.203
PM7_COSMO_Area_square_ang	184.59
PM7_COSMO_Volue_cubic_ang	188.68
PM7_Electron_Affinity_ev	-0.203
PM7_Ionization_Energy_ev	8.457
PM7_Energy_Gap_ev	8.66
PM7_Global_Hardness_ev	4.33
PM7_Global_Softness_ev	0.23094688221709006
PM7_Chemical_Potential_ev	-4.127
PM7_Electronigativity_ev	4.127
PM7_Back_Donation_Energy_ev	-1.0825
PM7_Electrophilicity_ev	1.966758545034642
OPENEYE_Name	(2~{S})-2-amino-4-methylsulfanyl-butanamide
SMILES	C(=O)(C(CCSC)N)N
Canonical_SMILES	CSCC[C@@H](C(=O)N)N
InChI	1/C5H12N2OS/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H2,7,8)/f/h7H2
InChI_3D	1S/C5H12N2OS/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H2,7,8)/t4-/m0/s1
AuxInfo	1/1/N:2,3,4,5,1,7,6,8,9/F:m/rA:21cCCCCCNNOSHHHHHHHHHHHH/rB:;;s3;s1s3;s1;s5;d1;s2s4;s2;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;/rC:;-2.5,-4.3301,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,-.866,0;-.5,.866,0;.366,-1.366,0;1,0,0;-2,-3.4641,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-.933,-.616,0;-.25,1.299,0;-1,.866,0;.799,-1.116,0;.366,-1.866,0;
Duplicates	ChEBI21362_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21362_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21362_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21362_p0.sdf