CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180508_p0 (96324)

Formula C₅H₉NO₂S

MW 147.19

InChIKey ZENDESMGBVKRRL-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -3.12

logP 0.9753

PSA 88.62

MR 37.7452

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.65152

PM7_Total_Energy_ev -1688.88177

PM7_Electronic_Energy_ev -7521.62032

PM7_Dipole_Debye 2.56897

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.678

PM7_LUMO_Energy_ev -0.305

PM7_COSMO_Area_square_ang 178.1

PM7_COSMO_Volue_cubic_ang 176.98

PM7_Electron_Affinity_ev 0.305

PM7_Ionization_Energy_ev 8.678

PM7_Energy_Gap_ev 8.373

PM7_Global_Hardness_ev 4.1865

PM7_Global_Softness_ev 0.23886301206258212

PM7_Chemical_Potential_ev -4.4915

PM7_Electronigativity_ev 4.4915

PM7_Back_Donation_Energy_ev -1.046625

PM7_Electrophilicity_ev 2.409360115848561

OPENEYE_Name (2~{R})-2-amino-3-vinylsulfanyl-propanoic acid

SMILES C=CSCC(C(=O)O)N

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

InChI 1/C5H9NO2S/c1-2-9-3-4(6)5(7)8/h2,4H,1,3,6H2,(H,7,8)/f/h7H

InChI_3D 1S/C5H9NO2S/c1-2-9-3-4(6)5(7)8/h2,4H,1,3,6H2,(H,7,8)/t4-/m0/s1

AuxInfo 1/1/N:1,2,4,5,3,6,7,8,9/E:(7,8)/F:1,2,4,5,3,6,8,7,9/rA:18cCCCCCNOOSHHHHHHHHH/rB:d1;;;s3s4;s5;d3;s3;s2s4;s1;s1;s2;s4;s4;s5;s6;s6;s8;/rC:;1,0,0;4.5,.866,0;2.5,.866,0;3.5,.866,0;3.5,-.134,0;5,0,0;5,1.7321,0;1.5,.866,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;2.5,.366,0;2.5,1.366,0;3.5,1.366,0;3.933,-.384,0;3.067,-.384,0;5.5,1.7321,0;

Duplicates ChEBI180508_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180508_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180508_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180508_p0.sdf

Formula	C₅H₉NO₂S
MW	147.19
InChIKey	ZENDESMGBVKRRL-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-3.12
logP	0.9753
PSA	88.62
MR	37.7452
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.65152
PM7_Total_Energy_ev	-1688.88177
PM7_Electronic_Energy_ev	-7521.62032
PM7_Dipole_Debye	2.56897
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.678
PM7_LUMO_Energy_ev	-0.305
PM7_COSMO_Area_square_ang	178.1
PM7_COSMO_Volue_cubic_ang	176.98
PM7_Electron_Affinity_ev	0.305
PM7_Ionization_Energy_ev	8.678
PM7_Energy_Gap_ev	8.373
PM7_Global_Hardness_ev	4.1865
PM7_Global_Softness_ev	0.23886301206258212
PM7_Chemical_Potential_ev	-4.4915
PM7_Electronigativity_ev	4.4915
PM7_Back_Donation_Energy_ev	-1.046625
PM7_Electrophilicity_ev	2.409360115848561
OPENEYE_Name	(2~{R})-2-amino-3-vinylsulfanyl-propanoic acid
SMILES	C=CSCC(C(=O)O)N
Canonical_SMILES	N[C@H](C(=O)O)CSC=C
InChI	1/C5H9NO2S/c1-2-9-3-4(6)5(7)8/h2,4H,1,3,6H2,(H,7,8)/f/h7H
InChI_3D	1S/C5H9NO2S/c1-2-9-3-4(6)5(7)8/h2,4H,1,3,6H2,(H,7,8)/t4-/m0/s1
AuxInfo	1/1/N:1,2,4,5,3,6,7,8,9/E:(7,8)/F:1,2,4,5,3,6,8,7,9/rA:18cCCCCCNOOSHHHHHHHHH/rB:d1;;;s3s4;s5;d3;s3;s2s4;s1;s1;s2;s4;s4;s5;s6;s6;s8;/rC:;1,0,0;4.5,.866,0;2.5,.866,0;3.5,.866,0;3.5,-.134,0;5,0,0;5,1.7321,0;1.5,.866,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;2.5,.366,0;2.5,1.366,0;3.5,1.366,0;3.933,-.384,0;3.067,-.384,0;5.5,1.7321,0;
Duplicates	ChEBI180508_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180508_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180508_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180508_p0.sdf