CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13748_m1_s0_p0 (11529)

Formula C₅H₇NO₄S

MW 177.17

InChIKey DAXBISKSIDBYEU-AUDIXQRPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 18

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 -6.64

logP -0.4845

PSA 111.93

MR 41.8863

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.87832

PM7_Total_Energy_ev -2253.22712

PM7_Electronic_Energy_ev -10481.01117

PM7_Dipole_Debye 2.66964

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.409

PM7_LUMO_Energy_ev -1.013

PM7_COSMO_Area_square_ang 181.78

PM7_COSMO_Volue_cubic_ang 185.27

PM7_Electron_Affinity_ev 1.013

PM7_Ionization_Energy_ev 9.409

PM7_Energy_Gap_ev 8.396

PM7_Global_Hardness_ev 4.198

PM7_Global_Softness_ev 0.23820867079561697

PM7_Chemical_Potential_ev -5.211

PM7_Electronigativity_ev 5.211

PM7_Back_Donation_Energy_ev -1.0495

PM7_Electrophilicity_ev 3.2342211767508338

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

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

Canonical_SMILES OC(=O)[C@@H]1SC[C@@H](N1)C(=O)O

InChI 1/C5H7NO4S/c7-4(8)2-1-11-3(6-2)5(9)10/h2-3,6H,1H2,(H,7,8)(H,9,10)/f/h7,9H

InChI_3D 1S/C5H7NO4S/c7-4(8)2-1-11-3(6-2)5(9)10/h2-3,6H,1H2,(H,7,8)(H,9,10)/t2-,3+/m1/s1

AuxInfo 1/1/N:3,4,5,1,2,6,7,9,8,10,11/E:(7,8)(9,10)/F:3,4,5,1,2,6,9,7,10,8,11/rA:18cCCCCCNOOOOSHHHHHHH/rB:;;s1s3;s2;s4s5;d1;d2;s1;s2;s3s5;s3;s3;s4;s5;s6;s9;s10;/rC:.1036,-.9946,0;1.814,1.8174,0;-.3065,.9519,0;;1.3131,.9519,0;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;1.7695,.7478,0;1.2948,-.4048,0;1.0687,-1.8995,0;1.5653,3.1167,0;

Duplicates DB13748_m1_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13748_m1_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13748_m1_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13748_m1_s0_p0.sdf

Formula	C₅H₇NO₄S
MW	177.17
InChIKey	DAXBISKSIDBYEU-AUDIXQRPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	18
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	-6.64
logP	-0.4845
PSA	111.93
MR	41.8863
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.87832
PM7_Total_Energy_ev	-2253.22712
PM7_Electronic_Energy_ev	-10481.01117
PM7_Dipole_Debye	2.66964
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.409
PM7_LUMO_Energy_ev	-1.013
PM7_COSMO_Area_square_ang	181.78
PM7_COSMO_Volue_cubic_ang	185.27
PM7_Electron_Affinity_ev	1.013
PM7_Ionization_Energy_ev	9.409
PM7_Energy_Gap_ev	8.396
PM7_Global_Hardness_ev	4.198
PM7_Global_Softness_ev	0.23820867079561697
PM7_Chemical_Potential_ev	-5.211
PM7_Electronigativity_ev	5.211
PM7_Back_Donation_Energy_ev	-1.0495
PM7_Electrophilicity_ev	3.2342211767508338
OPENEYE_Name	(2~{S},4~{S})-thiazolidine-2,4-dicarboxylic acid
SMILES	C(=O)(C1CSC(N1)C(=O)O)O
Canonical_SMILES	OC(=O)[C@@H]1SC[C@@H](N1)C(=O)O
InChI	1/C5H7NO4S/c7-4(8)2-1-11-3(6-2)5(9)10/h2-3,6H,1H2,(H,7,8)(H,9,10)/f/h7,9H
InChI_3D	1S/C5H7NO4S/c7-4(8)2-1-11-3(6-2)5(9)10/h2-3,6H,1H2,(H,7,8)(H,9,10)/t2-,3+/m1/s1
AuxInfo	1/1/N:3,4,5,1,2,6,7,9,8,10,11/E:(7,8)(9,10)/F:3,4,5,1,2,6,9,7,10,8,11/rA:18cCCCCCNOOOOSHHHHHHH/rB:;;s1s3;s2;s4s5;d1;d2;s1;s2;s3s5;s3;s3;s4;s5;s6;s9;s10;/rC:.1036,-.9946,0;1.814,1.8174,0;-.3065,.9519,0;;1.3131,.9519,0;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;1.7695,.7478,0;1.2948,-.4048,0;1.0687,-1.8995,0;1.5653,3.1167,0;
Duplicates	DB13748_m1_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13748_m1_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13748_m1_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13748_m1_s0_p0.sdf