CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36396_s0_p7 (11812)

Formula C₅H₉NO₂S

MW 147.19

InChIKey ATOPRCUIYMBWLH-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 -36.03049

PM7_Total_Energy_ev -1687.60632

PM7_Electronic_Energy_ev -7878.5495

PM7_Dipole_Debye 18.36203

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.428

PM7_LUMO_Energy_ev -0.836

PM7_COSMO_Area_square_ang 163.41

PM7_COSMO_Volue_cubic_ang 166.84

PM7_Electron_Affinity_ev 0.836

PM7_Ionization_Energy_ev 8.428

PM7_Energy_Gap_ev 7.592

PM7_Global_Hardness_ev 3.796

PM7_Global_Softness_ev 0.26343519494204426

PM7_Chemical_Potential_ev -4.632

PM7_Electronigativity_ev 4.632

PM7_Back_Donation_Energy_ev -0.949

PM7_Electrophilicity_ev 2.8260569020021076

OPENEYE_Name (2~{S})-thiomorpholin-4-ium-2-carboxylate

SMILES C(=O)(C1C[NH2+]CCS1)[O-]

Canonical_SMILES OC(=O)[C@@H]1C[NH2+]CCS1

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

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

AuxInfo 1/1/N:2,4,3,5,1,6,7,8,9/E:(7,8)/F:m/E:m/rA:18cCCCCCN+OO-SHHHHHHHHH/rB:;;s2;s1s3;s2s3;d1;s1;s4s5;s2;s2;s3;s3;s4;s4;s5;s6;s6;/rC:2.0807,1.9435,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-.4975,0;3.0662,2.1133,0;1.4409,2.7121,0;.8675,1.5129,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;2.2272,.9174,0;1.1885,-.8808,0;.5465,-.8808,0;

Duplicates ChEBI36396_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36396_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36396_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36396_s0_p7.sdf

Formula	C₅H₉NO₂S
MW	147.19
InChIKey	ATOPRCUIYMBWLH-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	-36.03049
PM7_Total_Energy_ev	-1687.60632
PM7_Electronic_Energy_ev	-7878.5495
PM7_Dipole_Debye	18.36203
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.428
PM7_LUMO_Energy_ev	-0.836
PM7_COSMO_Area_square_ang	163.41
PM7_COSMO_Volue_cubic_ang	166.84
PM7_Electron_Affinity_ev	0.836
PM7_Ionization_Energy_ev	8.428
PM7_Energy_Gap_ev	7.592
PM7_Global_Hardness_ev	3.796
PM7_Global_Softness_ev	0.26343519494204426
PM7_Chemical_Potential_ev	-4.632
PM7_Electronigativity_ev	4.632
PM7_Back_Donation_Energy_ev	-0.949
PM7_Electrophilicity_ev	2.8260569020021076
OPENEYE_Name	(2~{S})-thiomorpholin-4-ium-2-carboxylate
SMILES	C(=O)(C1C[NH2+]CCS1)[O-]
Canonical_SMILES	OC(=O)[C@@H]1C[NH2+]CCS1
InChI	1/C5H9NO2S/c7-5(8)4-3-6-1-2-9-4/h4,6H,1-3H2,(H,7,8)/f/h6H
InChI_3D	1S/C5H9NO2S/c7-5(8)4-3-6-1-2-9-4/h4,6H,1-3H2,(H,7,8)/p+1/t4-/m0/s1
AuxInfo	1/1/N:2,4,3,5,1,6,7,8,9/E:(7,8)/F:m/E:m/rA:18cCCCCCN+OO-SHHHHHHHHH/rB:;;s2;s1s3;s2s3;d1;s1;s4s5;s2;s2;s3;s3;s4;s4;s5;s6;s6;/rC:2.0807,1.9435,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-.4975,0;3.0662,2.1133,0;1.4409,2.7121,0;.8675,1.5129,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;2.2272,.9174,0;1.1885,-.8808,0;.5465,-.8808,0;
Duplicates	ChEBI36396_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36396_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36396_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36396_s0_p7.sdf