CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15237_s0_p0 (4886)

Formula C₅H₈NO₂S

MW 146.18

InChIKey JOKIQGQOKXGHDV-IALOTKCNNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 18

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -2.79

logP 0.1048

PSA 74.63

MR 40.1145

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.30248

PM7_Total_Energy_ev -1677.78892

PM7_Electronic_Energy_ev -7658.50946

PM7_Dipole_Debye 10.68254

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.69

PM7_LUMO_Energy_ev 3.005

PM7_COSMO_Area_square_ang 162.89

PM7_COSMO_Volue_cubic_ang 165.59

PM7_Electron_Affinity_ev -3.005

PM7_Ionization_Energy_ev 4.69

PM7_Energy_Gap_ev 7.695

PM7_Global_Hardness_ev 3.8475

PM7_Global_Softness_ev 0.2599090318388564

PM7_Chemical_Potential_ev -0.8425

PM7_Electronigativity_ev 0.8425

PM7_Back_Donation_Energy_ev -0.961875

PM7_Electrophilicity_ev 0.09224252761533464

OPENEYE_Name (3~{R})-thiomorpholine-3-carboxylate

SMILES C(=O)(C1CSCCN1)[O-]

Canonical_SMILES OC(=O)[C@@H]1CSCCN1

InChI 1/C5H9NO2S/c7-5(8)4-3-9-2-1-6-4/h4,6H,1-3H2,(H,7,8)/p-1/fC5H8NO2S/q-1

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

AuxInfo 1/1/N:2,3,4,5,1,6,7,8,9/E:(7,8)/F:m/E:m/rA:17cCCCCCNO-OSHHHHHHHH/rB:;s2;;s1s4;s2s5;s1;d1;s3s4;s2;s2;s3;s3;s4;s4;s5;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;.8675,-.9975,0;

Duplicates ChEBI15237_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/ChEBI15237_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/ChEBI15237_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/ChEBI15237_s0_p0.sdf

Formula	C₅H₈NO₂S
MW	146.18
InChIKey	JOKIQGQOKXGHDV-IALOTKCNNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	18
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-2.79
logP	0.1048
PSA	74.63
MR	40.1145
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.30248
PM7_Total_Energy_ev	-1677.78892
PM7_Electronic_Energy_ev	-7658.50946
PM7_Dipole_Debye	10.68254
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.69
PM7_LUMO_Energy_ev	3.005
PM7_COSMO_Area_square_ang	162.89
PM7_COSMO_Volue_cubic_ang	165.59
PM7_Electron_Affinity_ev	-3.005
PM7_Ionization_Energy_ev	4.69
PM7_Energy_Gap_ev	7.695
PM7_Global_Hardness_ev	3.8475
PM7_Global_Softness_ev	0.2599090318388564
PM7_Chemical_Potential_ev	-0.8425
PM7_Electronigativity_ev	0.8425
PM7_Back_Donation_Energy_ev	-0.961875
PM7_Electrophilicity_ev	0.09224252761533464
OPENEYE_Name	(3~{R})-thiomorpholine-3-carboxylate
SMILES	C(=O)(C1CSCCN1)[O-]
Canonical_SMILES	OC(=O)[C@@H]1CSCCN1
InChI	1/C5H9NO2S/c7-5(8)4-3-9-2-1-6-4/h4,6H,1-3H2,(H,7,8)/p-1/fC5H8NO2S/q-1
InChI_3D	1S/C5H9NO2S/c7-5(8)4-3-9-2-1-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1
AuxInfo	1/1/N:2,3,4,5,1,6,7,8,9/E:(7,8)/F:m/E:m/rA:17cCCCCCNO-OSHHHHHHHH/rB:;s2;;s1s4;s2s5;s1;d1;s3s4;s2;s2;s3;s3;s4;s4;s5;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;.8675,-.9975,0;
Duplicates	ChEBI15237_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/ChEBI15237_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/ChEBI15237_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/ChEBI15237_s0_p0.sdf