CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15237_s0_p7 (4887)

Formula C₅H₉NO₂S

MW 147.19

InChIKey JOKIQGQOKXGHDV-BRMMOCHJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -2.79

logP 0.319

PSA 79.21

MR 41.0772

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.15125

PM7_Total_Energy_ev -1688.46244

PM7_Electronic_Energy_ev -7931.64608

PM7_Dipole_Debye 11.31962

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.307

PM7_LUMO_Energy_ev -0.896

PM7_COSMO_Area_square_ang 163.59

PM7_COSMO_Volue_cubic_ang 167.35

PM7_Electron_Affinity_ev 0.896

PM7_Ionization_Energy_ev 9.307

PM7_Energy_Gap_ev 8.411

PM7_Global_Hardness_ev 4.2055

PM7_Global_Softness_ev 0.23778385447628106

PM7_Chemical_Potential_ev -5.1015

PM7_Electronigativity_ev 5.1015

PM7_Back_Donation_Energy_ev -1.051375

PM7_Electrophilicity_ev 3.094198341457615

OPENEYE_Name (3~{R})-thiomorpholin-4-ium-3-carboxylate

SMILES C(=O)(C1CSCC[NH2+]1)[O-]

Canonical_SMILES OC(=O)[C@@H]1CSCC[NH2+]1

InChI 1/C5H9NO2S/c7-5(8)4-3-9-2-1-6-4/h4,6H,1-3H2,(H,7,8)/f/h6H

InChI_3D 1S/C5H9NO2S/c7-5(8)4-3-9-2-1-6-4/h4,6H,1-3H2,(H,7,8)/p+1/t4-/m0/s1

AuxInfo 1/1/N:2,3,4,5,1,6,7,8,9/E:(7,8)/F:m/E:m/rA:18cCCCCCN+O-OSHHHHHHHHH/rB:;s2;;s1s4;s2s5;s1;d1;s3s4;s2;s2;s3;s3;s4;s4;s5;s6;s6;/rC:3.4587,.3022,0;;0,1.0052,0;1.735,1.0052,0;1.735,0,0;.8675,-.4975,0;3.8016,1.2416,0;4.1008,-.4644,0;.8675,1.5129,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.9051,-.4702,0;1.1885,-.8808,0;.5465,-.8808,0;

Duplicates ChEBI15237_s0_p7;ChEBI17195_s0_p7;ChEBI36394_p7;ChEBI36395_p7;ChEBI58047_s0;ChEBI176873

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/ChEBI15237_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/ChEBI15237_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/ChEBI15237_s0_p7.sdf

Formula	C₅H₉NO₂S
MW	147.19
InChIKey	JOKIQGQOKXGHDV-BRMMOCHJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-2.79
logP	0.319
PSA	79.21
MR	41.0772
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.15125
PM7_Total_Energy_ev	-1688.46244
PM7_Electronic_Energy_ev	-7931.64608
PM7_Dipole_Debye	11.31962
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.307
PM7_LUMO_Energy_ev	-0.896
PM7_COSMO_Area_square_ang	163.59
PM7_COSMO_Volue_cubic_ang	167.35
PM7_Electron_Affinity_ev	0.896
PM7_Ionization_Energy_ev	9.307
PM7_Energy_Gap_ev	8.411
PM7_Global_Hardness_ev	4.2055
PM7_Global_Softness_ev	0.23778385447628106
PM7_Chemical_Potential_ev	-5.1015
PM7_Electronigativity_ev	5.1015
PM7_Back_Donation_Energy_ev	-1.051375
PM7_Electrophilicity_ev	3.094198341457615
OPENEYE_Name	(3~{R})-thiomorpholin-4-ium-3-carboxylate
SMILES	C(=O)(C1CSCC[NH2+]1)[O-]
Canonical_SMILES	OC(=O)[C@@H]1CSCC[NH2+]1
InChI	1/C5H9NO2S/c7-5(8)4-3-9-2-1-6-4/h4,6H,1-3H2,(H,7,8)/f/h6H
InChI_3D	1S/C5H9NO2S/c7-5(8)4-3-9-2-1-6-4/h4,6H,1-3H2,(H,7,8)/p+1/t4-/m0/s1
AuxInfo	1/1/N:2,3,4,5,1,6,7,8,9/E:(7,8)/F:m/E:m/rA:18cCCCCCN+O-OSHHHHHHHHH/rB:;s2;;s1s4;s2s5;s1;d1;s3s4;s2;s2;s3;s3;s4;s4;s5;s6;s6;/rC:3.4587,.3022,0;;0,1.0052,0;1.735,1.0052,0;1.735,0,0;.8675,-.4975,0;3.8016,1.2416,0;4.1008,-.4644,0;.8675,1.5129,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.9051,-.4702,0;1.1885,-.8808,0;.5465,-.8808,0;
Duplicates	ChEBI15237_s0_p7;ChEBI17195_s0_p7;ChEBI36394_p7;ChEBI36395_p7;ChEBI58047_s0;ChEBI176873
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/ChEBI15237_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/ChEBI15237_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/ChEBI15237_s0_p7.sdf