CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31569_m1_p0 (9563)

Formula C₅H₁₁NO₂S

MW 149.21

InChIKey YVKSGVDJQXLXDV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.2

logP 0.5069

PSA 91.12

MR 38.0704

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.98368

PM7_Total_Energy_ev -1716.49231

PM7_Electronic_Energy_ev -8171.51122

PM7_Dipole_Debye 3.60663

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.102

PM7_LUMO_Energy_ev -0.601

PM7_COSMO_Area_square_ang 181.81

PM7_COSMO_Volue_cubic_ang 183.91

PM7_Electron_Affinity_ev 0.601

PM7_Ionization_Energy_ev 9.102

PM7_Energy_Gap_ev 8.501

PM7_Global_Hardness_ev 4.2505

PM7_Global_Softness_ev 0.23526643924244206

PM7_Chemical_Potential_ev -4.8515

PM7_Electronigativity_ev 4.8515

PM7_Back_Donation_Energy_ev -1.062625

PM7_Electrophilicity_ev 2.7687392365604047

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

SMILES C(=O)(C(CS)N)OCC

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

InChI 1/C5H11NO2S/c1-2-8-5(7)4(6)3-9/h4,9H,2-3,6H2,1H3

InChI_3D 1S/C5H11NO2S/c1-2-8-5(7)4(6)3-9/h4,9H,2-3,6H2,1H3/t4-/m0/s1

AuxInfo 1/0/N:2,3,4,5,1,6,7,8,9/rA:20cCCCCCNOOSHHHHHHHHHHH/rB:;s2;;s1s4;s5;d1;s1s3;s4;s2;s2;s2;s3;s3;s4;s4;s5;s6;s6;s9;/rC:;.5,2.5981,0;0,1.7321,0;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;1.2321,-1.866,0;.067,2.8481,0;.933,2.3481,0;.75,3.0311,0;.433,1.4821,0;-.433,1.9821,0;.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 ChEBI31569_m1_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31569_m1_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31569_m1_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31569_m1_p0.sdf

Formula	C₅H₁₁NO₂S
MW	149.21
InChIKey	YVKSGVDJQXLXDV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.2
logP	0.5069
PSA	91.12
MR	38.0704
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.98368
PM7_Total_Energy_ev	-1716.49231
PM7_Electronic_Energy_ev	-8171.51122
PM7_Dipole_Debye	3.60663
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.102
PM7_LUMO_Energy_ev	-0.601
PM7_COSMO_Area_square_ang	181.81
PM7_COSMO_Volue_cubic_ang	183.91
PM7_Electron_Affinity_ev	0.601
PM7_Ionization_Energy_ev	9.102
PM7_Energy_Gap_ev	8.501
PM7_Global_Hardness_ev	4.2505
PM7_Global_Softness_ev	0.23526643924244206
PM7_Chemical_Potential_ev	-4.8515
PM7_Electronigativity_ev	4.8515
PM7_Back_Donation_Energy_ev	-1.062625
PM7_Electrophilicity_ev	2.7687392365604047
OPENEYE_Name	ethyl (2~{R})-2-amino-3-sulfanyl-propanoate
SMILES	C(=O)(C(CS)N)OCC
Canonical_SMILES	CCOC(=O)[C@H](CS)N
InChI	1/C5H11NO2S/c1-2-8-5(7)4(6)3-9/h4,9H,2-3,6H2,1H3
InChI_3D	1S/C5H11NO2S/c1-2-8-5(7)4(6)3-9/h4,9H,2-3,6H2,1H3/t4-/m0/s1
AuxInfo	1/0/N:2,3,4,5,1,6,7,8,9/rA:20cCCCCCNOOSHHHHHHHHHHH/rB:;s2;;s1s4;s5;d1;s1s3;s4;s2;s2;s2;s3;s3;s4;s4;s5;s6;s6;s9;/rC:;.5,2.5981,0;0,1.7321,0;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;1.2321,-1.866,0;.067,2.8481,0;.933,2.3481,0;.75,3.0311,0;.433,1.4821,0;-.433,1.9821,0;.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	ChEBI31569_m1_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31569_m1_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31569_m1_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31569_m1_p0.sdf