CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195394_s0_p0 (108496)

Formula C₆H₉NO₄S

MW 191.2

InChIKey JCAKCGQZNBEITC-PSPNOWEWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -6.04

logP -0.0944

PSA 111.93

MR 46.7313

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.10652

PM7_Total_Energy_ev -2403.27253

PM7_Electronic_Energy_ev -12238.56459

PM7_Dipole_Debye 1.60926

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.225

PM7_LUMO_Energy_ev -0.8

PM7_COSMO_Area_square_ang 194.98

PM7_COSMO_Volue_cubic_ang 205.97

PM7_Electron_Affinity_ev 0.8

PM7_Ionization_Energy_ev 9.225

PM7_Energy_Gap_ev 8.425

PM7_Global_Hardness_ev 4.2125

PM7_Global_Softness_ev 0.23738872403560832

PM7_Chemical_Potential_ev -5.0125

PM7_Electronigativity_ev 5.0125

PM7_Back_Donation_Energy_ev -1.053125

PM7_Electrophilicity_ev 2.982214391691395

OPENEYE_Name (2~{S},4~{R})-2-methylthiazolidine-2,4-dicarboxylic acid

SMILES C(=O)(C1CSC(N1)(C(=O)O)C)O

Canonical_SMILES OC(=O)[C@@H]1CS[C@@](N1)(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)/f/h8,10H

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)/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:6,3,4,1,2,5,7,10,8,11,9,12/rA:21cCCCCCCNOOOOSHHHHHHHHH/rB:;;s1s3;s2;s5;s4s5;d1;d2;s1;s2;s3s5;s3;s3;s4;s6;s6;s6;s7;s10;s11;/rC:.1036,-.9946,0;1.814,1.8174,0;-.3065,.9519,0;;1.3131,.9519,0;2.9106,.2375,0;1.0014,0,0;-.7059,-1.5817,0;2.814,1.8164,0;1.0168,-1.4022,0;1.3148,2.684,0;.5007,1.5426,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;3.1148,.6939,0;2.7065,-.219,0;3.3671,.0334,0;1.2948,-.4048,0;1.0687,-1.8995,0;1.5653,3.1167,0;

Duplicates ChEBI195394_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195394_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195394_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195394_s0_p0.sdf

Formula	C₆H₉NO₄S
MW	191.2
InChIKey	JCAKCGQZNBEITC-PSPNOWEWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-6.04
logP	-0.0944
PSA	111.93
MR	46.7313
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.10652
PM7_Total_Energy_ev	-2403.27253
PM7_Electronic_Energy_ev	-12238.56459
PM7_Dipole_Debye	1.60926
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.225
PM7_LUMO_Energy_ev	-0.8
PM7_COSMO_Area_square_ang	194.98
PM7_COSMO_Volue_cubic_ang	205.97
PM7_Electron_Affinity_ev	0.8
PM7_Ionization_Energy_ev	9.225
PM7_Energy_Gap_ev	8.425
PM7_Global_Hardness_ev	4.2125
PM7_Global_Softness_ev	0.23738872403560832
PM7_Chemical_Potential_ev	-5.0125
PM7_Electronigativity_ev	5.0125
PM7_Back_Donation_Energy_ev	-1.053125
PM7_Electrophilicity_ev	2.982214391691395
OPENEYE_Name	(2~{S},4~{R})-2-methylthiazolidine-2,4-dicarboxylic acid
SMILES	C(=O)(C1CSC(N1)(C(=O)O)C)O
Canonical_SMILES	OC(=O)[C@@H]1CS[C@@](N1)(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)/f/h8,10H
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)/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:6,3,4,1,2,5,7,10,8,11,9,12/rA:21cCCCCCCNOOOOSHHHHHHHHH/rB:;;s1s3;s2;s5;s4s5;d1;d2;s1;s2;s3s5;s3;s3;s4;s6;s6;s6;s7;s10;s11;/rC:.1036,-.9946,0;1.814,1.8174,0;-.3065,.9519,0;;1.3131,.9519,0;2.9106,.2375,0;1.0014,0,0;-.7059,-1.5817,0;2.814,1.8164,0;1.0168,-1.4022,0;1.3148,2.684,0;.5007,1.5426,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;3.1148,.6939,0;2.7065,-.219,0;3.3671,.0334,0;1.2948,-.4048,0;1.0687,-1.8995,0;1.5653,3.1167,0;
Duplicates	ChEBI195394_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195394_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195394_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195394_s0_p0.sdf