CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179369_s0_p7 (95368)

Formula C₆H₁₁NO₂S

MW 161.22

InChIKey HYGGRRPFVXHQQW-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 5

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -2.26

logP -0.0517

PSA 90.24

MR 43.8099

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.96545

PM7_Total_Energy_ev -1837.90126

PM7_Electronic_Energy_ev -8757.74753

PM7_Dipole_Debye 11.29361

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.886

PM7_LUMO_Energy_ev -0.673

PM7_COSMO_Area_square_ang 193.46

PM7_COSMO_Volue_cubic_ang 194.68

PM7_Electron_Affinity_ev 0.673

PM7_Ionization_Energy_ev 8.886

PM7_Energy_Gap_ev 8.213

PM7_Global_Hardness_ev 4.1065

PM7_Global_Softness_ev 0.24351637647631802

PM7_Chemical_Potential_ev -4.7795

PM7_Electronigativity_ev 4.7795

PM7_Back_Donation_Energy_ev -1.026625

PM7_Electrophilicity_ev 2.781397814440521

OPENEYE_Name (2~{S})-2-azaniumyl-3-[(~{Z})-prop-1-enyl]sulfanyl-propanoate

SMILES C(=CSCC(C(=O)[O-])[NH3+])C

Canonical_SMILES C/C=CSC[C@@H]([NH3+])C(=O)O

InChI 1/C6H11NO2S/c1-2-3-10-4-5(7)6(8)9/h2-3,5H,4,7H2,1H3,(H,8,9)/f/h7H

InChI_3D 1S/C6H11NO2S/c1-2-3-10-4-5(7)6(8)9/h2-3,5H,4,7H2,1H3,(H,8,9)/p+1/b3-2-/t5-/m1/s1

AuxInfo 1/1/N:4,1,2,5,6,3,7,8,9,10/E:(8,9)/F:m/E:m/rA:21cCCCCCCN+OO-SHHHHHHHHHHH/rB:w1;;s1;;s3s5;s6;d3;s3;s2s5;s1;s2;s4;s4;s4;s5;s5;s6;s7;s7;s7;/rC:;-.5,-.866,0;-1.634,-3.0981,0;-.5,.866,0;-2,-1.7321,0;-2.5,-2.5981,0;-3,-3.4641,0;-.7679,-2.5981,0;-1.634,-4.0981,0;-1.5,-.866,0;.5,0,0;-.25,-1.299,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;-1.567,-1.9821,0;-2.433,-1.4821,0;-2.933,-2.3481,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-3.25,-3.8971,0;

Duplicates ChEBI179369_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179369_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179369_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179369_s0_p7.sdf

Formula	C₆H₁₁NO₂S
MW	161.22
InChIKey	HYGGRRPFVXHQQW-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	5
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-2.26
logP	-0.0517
PSA	90.24
MR	43.8099
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.96545
PM7_Total_Energy_ev	-1837.90126
PM7_Electronic_Energy_ev	-8757.74753
PM7_Dipole_Debye	11.29361
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.886
PM7_LUMO_Energy_ev	-0.673
PM7_COSMO_Area_square_ang	193.46
PM7_COSMO_Volue_cubic_ang	194.68
PM7_Electron_Affinity_ev	0.673
PM7_Ionization_Energy_ev	8.886
PM7_Energy_Gap_ev	8.213
PM7_Global_Hardness_ev	4.1065
PM7_Global_Softness_ev	0.24351637647631802
PM7_Chemical_Potential_ev	-4.7795
PM7_Electronigativity_ev	4.7795
PM7_Back_Donation_Energy_ev	-1.026625
PM7_Electrophilicity_ev	2.781397814440521
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[(~{Z})-prop-1-enyl]sulfanyl-propanoate
SMILES	C(=CSCC(C(=O)[O-])[NH3+])C
Canonical_SMILES	C/C=CSC[C@@H]([NH3+])C(=O)O
InChI	1/C6H11NO2S/c1-2-3-10-4-5(7)6(8)9/h2-3,5H,4,7H2,1H3,(H,8,9)/f/h7H
InChI_3D	1S/C6H11NO2S/c1-2-3-10-4-5(7)6(8)9/h2-3,5H,4,7H2,1H3,(H,8,9)/p+1/b3-2-/t5-/m1/s1
AuxInfo	1/1/N:4,1,2,5,6,3,7,8,9,10/E:(8,9)/F:m/E:m/rA:21cCCCCCCN+OO-SHHHHHHHHHHH/rB:w1;;s1;;s3s5;s6;d3;s3;s2s5;s1;s2;s4;s4;s4;s5;s5;s6;s7;s7;s7;/rC:;-.5,-.866,0;-1.634,-3.0981,0;-.5,.866,0;-2,-1.7321,0;-2.5,-2.5981,0;-3,-3.4641,0;-.7679,-2.5981,0;-1.634,-4.0981,0;-1.5,-.866,0;.5,0,0;-.25,-1.299,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;-1.567,-1.9821,0;-2.433,-1.4821,0;-2.933,-2.3481,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-3.25,-3.8971,0;
Duplicates	ChEBI179369_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179369_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179369_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179369_s0_p7.sdf