CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31569_m1_p7 (9564)

Formula C₅H₁₂NO₂S

MW 150.22

InChIKey YVKSGVDJQXLXDV-MXPVMIQINA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 21

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.2

logP -0.9102

PSA 92.74

MR 39.3281

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.19252

PM7_Total_Energy_ev -1723.17495

PM7_Electronic_Energy_ev -8407.34235

PM7_Dipole_Debye 7.44696

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.101

PM7_LUMO_Energy_ev -4.8

PM7_COSMO_Area_square_ang 184.28

PM7_COSMO_Volue_cubic_ang 184.43

PM7_Electron_Affinity_ev 4.8

PM7_Ionization_Energy_ev 13.101

PM7_Energy_Gap_ev 8.301

PM7_Global_Hardness_ev 4.1505

PM7_Global_Softness_ev 0.24093482712926154

PM7_Chemical_Potential_ev -8.9505

PM7_Electronigativity_ev 8.9505

PM7_Back_Donation_Energy_ev -1.037625

PM7_Electrophilicity_ev 9.650819208529093

OPENEYE_Name [(1~{R})-2-ethoxy-2-oxo-1-(sulfanylmethyl)ethyl]ammonium

SMILES C(=O)(C(CS)[NH3+])OCC

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

InChI 1/C5H11NO2S/c1-2-8-5(7)4(6)3-9/h4,9H,2-3,6H2,1H3/p+1/fC5H12NO2S/h6H/q+1

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

AuxInfo 1/1/N:2,3,4,5,1,6,7,8,9/F:m/rA:21cCCCCCN+OOSHHHHHHHHHHHH/rB:;s2;;s1s4;s5;d1;s1s3;s4;s2;s2;s2;s3;s3;s4;s4;s5;s6;s6;s9;s6;/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;-1.616,-.799,0;-1.116,.067,0;1.6651,-1.616,0;-1.799,-.116,0;

Duplicates ChEBI31569_m1_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31569_m1_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31569_m1_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31569_m1_p7.sdf

Formula	C₅H₁₂NO₂S
MW	150.22
InChIKey	YVKSGVDJQXLXDV-MXPVMIQINA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	21
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.2
logP	-0.9102
PSA	92.74
MR	39.3281
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.19252
PM7_Total_Energy_ev	-1723.17495
PM7_Electronic_Energy_ev	-8407.34235
PM7_Dipole_Debye	7.44696
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.101
PM7_LUMO_Energy_ev	-4.8
PM7_COSMO_Area_square_ang	184.28
PM7_COSMO_Volue_cubic_ang	184.43
PM7_Electron_Affinity_ev	4.8
PM7_Ionization_Energy_ev	13.101
PM7_Energy_Gap_ev	8.301
PM7_Global_Hardness_ev	4.1505
PM7_Global_Softness_ev	0.24093482712926154
PM7_Chemical_Potential_ev	-8.9505
PM7_Electronigativity_ev	8.9505
PM7_Back_Donation_Energy_ev	-1.037625
PM7_Electrophilicity_ev	9.650819208529093
OPENEYE_Name	[(1~{R})-2-ethoxy-2-oxo-1-(sulfanylmethyl)ethyl]ammonium
SMILES	C(=O)(C(CS)[NH3+])OCC
Canonical_SMILES	CCOC(=O)[C@H](CS)[NH3+]
InChI	1/C5H11NO2S/c1-2-8-5(7)4(6)3-9/h4,9H,2-3,6H2,1H3/p+1/fC5H12NO2S/h6H/q+1
InChI_3D	1S/C5H11NO2S/c1-2-8-5(7)4(6)3-9/h4,9H,2-3,6H2,1H3/p+1/t4-/m0/s1
AuxInfo	1/1/N:2,3,4,5,1,6,7,8,9/F:m/rA:21cCCCCCN+OOSHHHHHHHHHHHH/rB:;s2;;s1s4;s5;d1;s1s3;s4;s2;s2;s2;s3;s3;s4;s4;s5;s6;s6;s9;s6;/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;-1.616,-.799,0;-1.116,.067,0;1.6651,-1.616,0;-1.799,-.116,0;
Duplicates	ChEBI31569_m1_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31569_m1_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31569_m1_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31569_m1_p7.sdf