CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13748_m1_s0_p7 (11530)

Formula C₅H₆NO₄S

MW 176.17

InChIKey DAXBISKSIDBYEU-NQABCZQDNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 19

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 -5.22

logP -0.2703

PSA 116.51

MR 42.849

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -192.89595

PM7_Total_Energy_ev -2241.40642

PM7_Electronic_Energy_ev -10287.82568

PM7_Dipole_Debye 5.98961

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.133

PM7_LUMO_Energy_ev 2.131

PM7_COSMO_Area_square_ang 178.43

PM7_COSMO_Volue_cubic_ang 182.87

PM7_Electron_Affinity_ev -2.131

PM7_Ionization_Energy_ev 6.133

PM7_Energy_Gap_ev 8.264

PM7_Global_Hardness_ev 4.132

PM7_Global_Softness_ev 0.2420135527589545

PM7_Chemical_Potential_ev -2.001

PM7_Electronigativity_ev 2.001

PM7_Back_Donation_Energy_ev -1.033

PM7_Electrophilicity_ev 0.4845112536302033

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

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

Canonical_SMILES OC(=O)[C@@H]1SC[C@@H]([NH2+]1)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)/p-1/fC5H6NO4S/h6H/q-1

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)/p+1/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:m/E:m/rA:17cCCCCCN+OOO-O-SHHHHHH/rB:;;s1s3;s2;s4s5;d1;d2;s1;s2;s3s5;s3;s3;s4;s5;s6;s6;/rC:.1814,-1.7406,0;1.814,1.8174,0;-.3065,.9519,0;;1.3131,.9519,0;1.0014,0,0;-.6282,-2.3276,0;2.814,1.8164,0;1.0946,-2.1481,0;1.3148,2.684,0;.5007,1.5426,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;1.7695,.7478,0;1.4903,-.1047,0;.9488,-.4972,0;

Duplicates DB13748_m1_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13748_m1_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13748_m1_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13748_m1_s0_p7.sdf

Formula	C₅H₆NO₄S
MW	176.17
InChIKey	DAXBISKSIDBYEU-NQABCZQDNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	19
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	-5.22
logP	-0.2703
PSA	116.51
MR	42.849
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-192.89595
PM7_Total_Energy_ev	-2241.40642
PM7_Electronic_Energy_ev	-10287.82568
PM7_Dipole_Debye	5.98961
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.133
PM7_LUMO_Energy_ev	2.131
PM7_COSMO_Area_square_ang	178.43
PM7_COSMO_Volue_cubic_ang	182.87
PM7_Electron_Affinity_ev	-2.131
PM7_Ionization_Energy_ev	6.133
PM7_Energy_Gap_ev	8.264
PM7_Global_Hardness_ev	4.132
PM7_Global_Softness_ev	0.2420135527589545
PM7_Chemical_Potential_ev	-2.001
PM7_Electronigativity_ev	2.001
PM7_Back_Donation_Energy_ev	-1.033
PM7_Electrophilicity_ev	0.4845112536302033
OPENEYE_Name	(2~{S},4~{S})-thiazolidin-3-ium-2,4-dicarboxylate
SMILES	C(=O)(C1CSC([NH2+]1)C(=O)[O-])[O-]
Canonical_SMILES	OC(=O)[C@@H]1SC[C@@H]([NH2+]1)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)/p-1/fC5H6NO4S/h6H/q-1
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)/p+1/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:m/E:m/rA:17cCCCCCN+OOO-O-SHHHHHH/rB:;;s1s3;s2;s4s5;d1;d2;s1;s2;s3s5;s3;s3;s4;s5;s6;s6;/rC:.1814,-1.7406,0;1.814,1.8174,0;-.3065,.9519,0;;1.3131,.9519,0;1.0014,0,0;-.6282,-2.3276,0;2.814,1.8164,0;1.0946,-2.1481,0;1.3148,2.684,0;.5007,1.5426,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;1.7695,.7478,0;1.4903,-.1047,0;.9488,-.4972,0;
Duplicates	DB13748_m1_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13748_m1_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13748_m1_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13748_m1_s0_p7.sdf