CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36397_s0_p7 (11814)

Formula C₆H₈NO₄S

MW 190.19

InChIKey MHRLWUPLSHYLOK-DXZOMJKFNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -5.53

logP -0.2278

PSA 116.51

MR 47.656

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -203.55958

PM7_Total_Energy_ev -2391.62135

PM7_Electronic_Energy_ev -11877.25395

PM7_Dipole_Debye 6.85678

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -6.384

PM7_LUMO_Energy_ev 2.069

PM7_COSMO_Area_square_ang 192.81

PM7_COSMO_Volue_cubic_ang 204.34

PM7_Electron_Affinity_ev -2.069

PM7_Ionization_Energy_ev 6.384

PM7_Energy_Gap_ev 8.453

PM7_Global_Hardness_ev 4.2265

PM7_Global_Softness_ev 0.2366023896841358

PM7_Chemical_Potential_ev -2.1575

PM7_Electronigativity_ev 2.1575

PM7_Back_Donation_Energy_ev -1.056625

PM7_Electrophilicity_ev 0.5506691411333254

OPENEYE_Name (3~{S},5~{R})-thiomorpholin-4-ium-3,5-dicarboxylate

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

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

InChI 1/C6H9NO4S/c8-5(9)3-1-12-2-4(7-3)6(10)11/h3-4,7H,1-2H2,(H,8,9)(H,10,11)/p-1/fC6H8NO4S/h7H/q-1

InChI_3D 1S/C6H9NO4S/c8-5(9)3-1-12-2-4(7-3)6(10)11/h3-4,7H,1-2H2,(H,8,9)(H,10,11)/p+1/t3-,4+

AuxInfo 1/1/N:3,4,5,6,1,2,7,8,10,9,11,12/E:(1,2)(3,4)(5,6)(8,9,10,11)/gE:(1,2)/F:m/E:m/rA:20cCCCCCCN+OOO-O-SHHHHHHHH/rB:;;;s1s3;s2s4;s5s6;d1;d2;s1;s2;s3s4;s3;s3;s4;s4;s5;s6;s7;s7;/rC:-.5954,-1.6456,0;3.4587,.3022,0;0,1.0052,0;1.735,1.0052,0;;1.735,0,0;.8675,-.4975,0;-1.5798,-1.8212,0;4.1008,-.4644,0;.0489,-2.4104,0;3.8016,1.2416,0;.8675,1.5129,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-.4925,.0863,0;1.9051,-.4702,0;1.1885,-.8808,0;.5465,-.8808,0;

Duplicates ChEBI36397_s0_p7;ChEBI36398_p7;ChEBI36399_p7;ChEBI36400_p7;ChEBI176892

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36397_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36397_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36397_s0_p7.sdf

Formula	C₆H₈NO₄S
MW	190.19
InChIKey	MHRLWUPLSHYLOK-DXZOMJKFNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-5.53
logP	-0.2278
PSA	116.51
MR	47.656
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-203.55958
PM7_Total_Energy_ev	-2391.62135
PM7_Electronic_Energy_ev	-11877.25395
PM7_Dipole_Debye	6.85678
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-6.384
PM7_LUMO_Energy_ev	2.069
PM7_COSMO_Area_square_ang	192.81
PM7_COSMO_Volue_cubic_ang	204.34
PM7_Electron_Affinity_ev	-2.069
PM7_Ionization_Energy_ev	6.384
PM7_Energy_Gap_ev	8.453
PM7_Global_Hardness_ev	4.2265
PM7_Global_Softness_ev	0.2366023896841358
PM7_Chemical_Potential_ev	-2.1575
PM7_Electronigativity_ev	2.1575
PM7_Back_Donation_Energy_ev	-1.056625
PM7_Electrophilicity_ev	0.5506691411333254
OPENEYE_Name	(3~{S},5~{R})-thiomorpholin-4-ium-3,5-dicarboxylate
SMILES	C(=O)(C1CSCC([NH2+]1)C(=O)[O-])[O-]
Canonical_SMILES	OC(=O)[C@@H]1CSC[C@@H]([NH2+]1)C(=O)O
InChI	1/C6H9NO4S/c8-5(9)3-1-12-2-4(7-3)6(10)11/h3-4,7H,1-2H2,(H,8,9)(H,10,11)/p-1/fC6H8NO4S/h7H/q-1
InChI_3D	1S/C6H9NO4S/c8-5(9)3-1-12-2-4(7-3)6(10)11/h3-4,7H,1-2H2,(H,8,9)(H,10,11)/p+1/t3-,4+
AuxInfo	1/1/N:3,4,5,6,1,2,7,8,10,9,11,12/E:(1,2)(3,4)(5,6)(8,9,10,11)/gE:(1,2)/F:m/E:m/rA:20cCCCCCCN+OOO-O-SHHHHHHHH/rB:;;;s1s3;s2s4;s5s6;d1;d2;s1;s2;s3s4;s3;s3;s4;s4;s5;s6;s7;s7;/rC:-.5954,-1.6456,0;3.4587,.3022,0;0,1.0052,0;1.735,1.0052,0;;1.735,0,0;.8675,-.4975,0;-1.5798,-1.8212,0;4.1008,-.4644,0;.0489,-2.4104,0;3.8016,1.2416,0;.8675,1.5129,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-.4925,.0863,0;1.9051,-.4702,0;1.1885,-.8808,0;.5465,-.8808,0;
Duplicates	ChEBI36397_s0_p7;ChEBI36398_p7;ChEBI36399_p7;ChEBI36400_p7;ChEBI176892
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36397_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36397_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36397_s0_p7.sdf