CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16867_p7 (5966)

Formula C₅H₁₁NO₂S

MW 149.21

InChIKey FFEARJCKVFRZRR-BRMMOCHJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 20

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 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -2.22

logP -0.5654

PSA 90.24

MR 39.4769

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.36837

PM7_Total_Energy_ev -1715.68252

PM7_Electronic_Energy_ev -8111.4381

PM7_Dipole_Debye 9.41911

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.801

PM7_LUMO_Energy_ev -0.152

PM7_COSMO_Area_square_ang 178.21

PM7_COSMO_Volue_cubic_ang 181.88

PM7_Electron_Affinity_ev 0.152

PM7_Ionization_Energy_ev 8.801

PM7_Energy_Gap_ev 8.649

PM7_Global_Hardness_ev 4.3245

PM7_Global_Softness_ev 0.23124060585038733

PM7_Chemical_Potential_ev -4.4765

PM7_Electronigativity_ev 4.4765

PM7_Back_Donation_Energy_ev -1.081125

PM7_Electrophilicity_ev 2.3169212914787836

OPENEYE_Name (2~{R})-2-azaniumyl-4-methylsulfanyl-butanoate

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

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

InChI 1/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/f/h6H

InChI_3D 1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/p+1/t4-/m1/s1

AuxInfo 1/1/N:2,3,4,5,1,6,7,8,9/E:(7,8)/F:m/E:m/rA:20cCCCCCN+OO-SHHHHHHHHHHH/rB:;;s3;s1s3;s5;d1;s1;s2s4;s2;s2;s2;s3;s3;s4;s4;s5;s6;s6;s6;/rC:;2.9641,-2.866,0;.366,-1.366,0;1.2321,-1.866,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;2.0981,-2.366,0;3.2141,-2.433,0;2.7141,-3.299,0;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;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;

Duplicates ChEBI16867_p7;ChEBI32631_p7;ChEBI32637_p7;ChEBI32644_s0_p7;ChEBI57932;ChEBI192080_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16867_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16867_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16867_p7.sdf

Formula	C₅H₁₁NO₂S
MW	149.21
InChIKey	FFEARJCKVFRZRR-BRMMOCHJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	20
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	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-2.22
logP	-0.5654
PSA	90.24
MR	39.4769
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.36837
PM7_Total_Energy_ev	-1715.68252
PM7_Electronic_Energy_ev	-8111.4381
PM7_Dipole_Debye	9.41911
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.801
PM7_LUMO_Energy_ev	-0.152
PM7_COSMO_Area_square_ang	178.21
PM7_COSMO_Volue_cubic_ang	181.88
PM7_Electron_Affinity_ev	0.152
PM7_Ionization_Energy_ev	8.801
PM7_Energy_Gap_ev	8.649
PM7_Global_Hardness_ev	4.3245
PM7_Global_Softness_ev	0.23124060585038733
PM7_Chemical_Potential_ev	-4.4765
PM7_Electronigativity_ev	4.4765
PM7_Back_Donation_Energy_ev	-1.081125
PM7_Electrophilicity_ev	2.3169212914787836
OPENEYE_Name	(2~{R})-2-azaniumyl-4-methylsulfanyl-butanoate
SMILES	C(=O)(C(CCSC)[NH3+])[O-]
Canonical_SMILES	CSCC[C@@H]([NH3+])C(=O)O
InChI	1/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/f/h6H
InChI_3D	1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/p+1/t4-/m1/s1
AuxInfo	1/1/N:2,3,4,5,1,6,7,8,9/E:(7,8)/F:m/E:m/rA:20cCCCCCN+OO-SHHHHHHHHHHH/rB:;;s3;s1s3;s5;d1;s1;s2s4;s2;s2;s2;s3;s3;s4;s4;s5;s6;s6;s6;/rC:;2.9641,-2.866,0;.366,-1.366,0;1.2321,-1.866,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;2.0981,-2.366,0;3.2141,-2.433,0;2.7141,-3.299,0;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;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;
Duplicates	ChEBI16867_p7;ChEBI32631_p7;ChEBI32637_p7;ChEBI32644_s0_p7;ChEBI57932;ChEBI192080_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16867_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16867_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16867_p7.sdf