CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195394_s0_p7 (108497)

Formula C₆H₈NO₄S

MW 190.19

InChIKey JCAKCGQZNBEITC-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 -4.61

logP 0.1198

PSA 116.51

MR 47.694

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.23956

PM7_Total_Energy_ev -2391.71013

PM7_Electronic_Energy_ev -12050.55699

PM7_Dipole_Debye 3.21838

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.131

PM7_LUMO_Energy_ev 2.286

PM7_COSMO_Area_square_ang 189.3

PM7_COSMO_Volue_cubic_ang 203.41

PM7_Electron_Affinity_ev -2.286

PM7_Ionization_Energy_ev 6.131

PM7_Energy_Gap_ev 8.417

PM7_Global_Hardness_ev 4.2085

PM7_Global_Softness_ev 0.23761435190685518

PM7_Chemical_Potential_ev -1.9225

PM7_Electronigativity_ev 1.9225

PM7_Back_Donation_Energy_ev -1.052125

PM7_Electrophilicity_ev 0.43911206486871807

OPENEYE_Name (2~{S},4~{R})-2-methylthiazolidin-3-ium-2,4-dicarboxylate

SMILES C(=O)(C1CSC([NH2+]1)(C(=O)[O-])C)[O-]

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

InChI 1/C6H9NO4S/c1-6(5(10)11)7-3(2-12-6)4(8)9/h3,7H,2H2,1H3,(H,8,9)(H,10,11)/p-1/fC6H8NO4S/h7H/q-1

InChI_3D 1S/C6H9NO4S/c1-6(5(10)11)7-3(2-12-6)4(8)9/h3,7H,2H2,1H3,(H,8,9)(H,10,11)/p+1/t3-,6-/m0/s1

AuxInfo 1/1/N:6,3,4,1,2,5,7,8,10,9,11,12/E:(8,9)(10,11)/F:m/E:m/rA:20cCCCCCCN+OOO-O-SHHHHHHHH/rB:;;s1s3;s2;s5;s4s5;d1;d2;s1;s2;s3s5;s3;s3;s4;s6;s6;s6;s7;s7;/rC:.1814,-1.7406,0;2.9106,.2375,0;-.3065,.9519,0;;1.3131,.9519,0;1.814,1.8174,0;1.0014,0,0;-.6282,-2.3276,0;3.0135,-.7572,0;1.0946,-2.1481,0;3.7206,.8239,0;.5007,1.5426,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;1.3812,2.0679,0;2.0644,2.2502,0;2.2467,1.567,0;1.4903,-.1047,0;.9488,-.4972,0;

Duplicates ChEBI195394_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195394_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195394_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195394_s0_p7.sdf

Formula	C₆H₈NO₄S
MW	190.19
InChIKey	JCAKCGQZNBEITC-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	-4.61
logP	0.1198
PSA	116.51
MR	47.694
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.23956
PM7_Total_Energy_ev	-2391.71013
PM7_Electronic_Energy_ev	-12050.55699
PM7_Dipole_Debye	3.21838
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.131
PM7_LUMO_Energy_ev	2.286
PM7_COSMO_Area_square_ang	189.3
PM7_COSMO_Volue_cubic_ang	203.41
PM7_Electron_Affinity_ev	-2.286
PM7_Ionization_Energy_ev	6.131
PM7_Energy_Gap_ev	8.417
PM7_Global_Hardness_ev	4.2085
PM7_Global_Softness_ev	0.23761435190685518
PM7_Chemical_Potential_ev	-1.9225
PM7_Electronigativity_ev	1.9225
PM7_Back_Donation_Energy_ev	-1.052125
PM7_Electrophilicity_ev	0.43911206486871807
OPENEYE_Name	(2~{S},4~{R})-2-methylthiazolidin-3-ium-2,4-dicarboxylate
SMILES	C(=O)(C1CSC([NH2+]1)(C(=O)[O-])C)[O-]
Canonical_SMILES	OC(=O)[C@@H]1CS[C@@]([NH2+]1)(C)C(=O)O
InChI	1/C6H9NO4S/c1-6(5(10)11)7-3(2-12-6)4(8)9/h3,7H,2H2,1H3,(H,8,9)(H,10,11)/p-1/fC6H8NO4S/h7H/q-1
InChI_3D	1S/C6H9NO4S/c1-6(5(10)11)7-3(2-12-6)4(8)9/h3,7H,2H2,1H3,(H,8,9)(H,10,11)/p+1/t3-,6-/m0/s1
AuxInfo	1/1/N:6,3,4,1,2,5,7,8,10,9,11,12/E:(8,9)(10,11)/F:m/E:m/rA:20cCCCCCCN+OOO-O-SHHHHHHHH/rB:;;s1s3;s2;s5;s4s5;d1;d2;s1;s2;s3s5;s3;s3;s4;s6;s6;s6;s7;s7;/rC:.1814,-1.7406,0;2.9106,.2375,0;-.3065,.9519,0;;1.3131,.9519,0;1.814,1.8174,0;1.0014,0,0;-.6282,-2.3276,0;3.0135,-.7572,0;1.0946,-2.1481,0;3.7206,.8239,0;.5007,1.5426,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;1.3812,2.0679,0;2.0644,2.2502,0;2.2467,1.567,0;1.4903,-.1047,0;.9488,-.4972,0;
Duplicates	ChEBI195394_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195394_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195394_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195394_s0_p7.sdf