CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02846_p7 (3117)

Formula C₄H₇NO₂S

MW 133.16

InChIKey DZLNHFMRPBPULJ-JSWHHWTPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -2.42

logP 0.2765

PSA 79.21

MR 36.2702

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.62802

PM7_Total_Energy_ev -1538.32639

PM7_Electronic_Energy_ev -6631.65936

PM7_Dipole_Debye 10.02482

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.511

PM7_LUMO_Energy_ev -1.453

PM7_COSMO_Area_square_ang 147.34

PM7_COSMO_Volue_cubic_ang 145.54

PM7_Electron_Affinity_ev 1.453

PM7_Ionization_Energy_ev 9.511

PM7_Energy_Gap_ev 8.058

PM7_Global_Hardness_ev 4.029

PM7_Global_Softness_ev 0.2482005460412013

PM7_Chemical_Potential_ev -5.482

PM7_Electronigativity_ev 5.482

PM7_Back_Donation_Energy_ev -1.00725

PM7_Electrophilicity_ev 3.7295016133035492

OPENEYE_Name (4~{R})-thiazolidin-3-ium-4-carboxylate

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

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

InChI 1/C4H7NO2S/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7)/f/h5H

InChI_3D 1S/C4H7NO2S/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7)/p+1/t3-/m0/s1

AuxInfo 1/1/N:2,3,4,1,5,6,7,8/E:(6,7)/F:m/E:m/rA:15cCCCCN+OO-SHHHHHHH/rB:;;s1s2;s3s4;d1;s1;s2s3;s2;s2;s3;s3;s4;s5;s5;/rC:.1814,-1.7406,0;-.3065,.9519,0;1.3131,.9519,0;;1.0014,0,0;-.6282,-2.3276,0;1.0946,-2.1481,0;.5007,1.5426,0;-.7634,.7488,0;-.5571,1.3846,0;1.5635,1.3847,0;1.7695,.7478,0;-.4893,-.1031,0;1.4903,-.1047,0;.9488,-.4972,0;

Duplicates DB02846_p7;DB12856_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02846_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02846_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02846_p7.sdf

Formula	C₄H₇NO₂S
MW	133.16
InChIKey	DZLNHFMRPBPULJ-JSWHHWTPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-2.42
logP	0.2765
PSA	79.21
MR	36.2702
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.62802
PM7_Total_Energy_ev	-1538.32639
PM7_Electronic_Energy_ev	-6631.65936
PM7_Dipole_Debye	10.02482
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.511
PM7_LUMO_Energy_ev	-1.453
PM7_COSMO_Area_square_ang	147.34
PM7_COSMO_Volue_cubic_ang	145.54
PM7_Electron_Affinity_ev	1.453
PM7_Ionization_Energy_ev	9.511
PM7_Energy_Gap_ev	8.058
PM7_Global_Hardness_ev	4.029
PM7_Global_Softness_ev	0.2482005460412013
PM7_Chemical_Potential_ev	-5.482
PM7_Electronigativity_ev	5.482
PM7_Back_Donation_Energy_ev	-1.00725
PM7_Electrophilicity_ev	3.7295016133035492
OPENEYE_Name	(4~{R})-thiazolidin-3-ium-4-carboxylate
SMILES	C(=O)(C1CSC[NH2+]1)[O-]
Canonical_SMILES	OC(=O)[C@@H]1CSC[NH2+]1
InChI	1/C4H7NO2S/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7)/f/h5H
InChI_3D	1S/C4H7NO2S/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7)/p+1/t3-/m0/s1
AuxInfo	1/1/N:2,3,4,1,5,6,7,8/E:(6,7)/F:m/E:m/rA:15cCCCCN+OO-SHHHHHHH/rB:;;s1s2;s3s4;d1;s1;s2s3;s2;s2;s3;s3;s4;s5;s5;/rC:.1814,-1.7406,0;-.3065,.9519,0;1.3131,.9519,0;;1.0014,0,0;-.6282,-2.3276,0;1.0946,-2.1481,0;.5007,1.5426,0;-.7634,.7488,0;-.5571,1.3846,0;1.5635,1.3847,0;1.7695,.7478,0;-.4893,-.1031,0;1.4903,-.1047,0;.9488,-.4972,0;
Duplicates	DB02846_p7;DB12856_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02846_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02846_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02846_p7.sdf