CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12224 (9971)

Formula C₄H₅NO₃S

MW 147.15

InChIKey BMLMGCPTLHPWPY-JYEHRPOANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.99

logP 0.2248

PSA 91.7

MR 35.8965

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.94059

PM7_Total_Energy_ev -1808.18546

PM7_Electronic_Energy_ev -7604.22779

PM7_Dipole_Debye 5.0602

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.539

PM7_LUMO_Energy_ev -1.039

PM7_COSMO_Area_square_ang 153.72

PM7_COSMO_Volue_cubic_ang 151.24

PM7_Electron_Affinity_ev 1.039

PM7_Ionization_Energy_ev 9.539

PM7_Energy_Gap_ev 8.5

PM7_Global_Hardness_ev 4.25

PM7_Global_Softness_ev 0.23529411764705882

PM7_Chemical_Potential_ev -5.289

PM7_Electronigativity_ev 5.289

PM7_Back_Donation_Energy_ev -1.0625

PM7_Electrophilicity_ev 3.2910024705882353

OPENEYE_Name (4~{R})-2-oxothiazolidine-4-carboxylic acid

SMILES C1(=O)NC(CS1)C(=O)O

Canonical_SMILES O=C1SC[C@H](N1)C(=O)O

InChI 1/C4H5NO3S/c6-3(7)2-1-9-4(8)5-2/h2H,1H2,(H,5,8)(H,6,7)/f/h5-6H

InChI_3D 1S/C4H5NO3S/c6-3(7)2-1-9-4(8)5-2/h2H,1H2,(H,5,8)(H,6,7)/t2-/m0/s1

AuxInfo 1/1/N:3,4,2,1,5,7,8,6,9/E:(6,7)/F:3,4,2,1,5,8,7,6,9/rA:14cCCCCNOOOSHHHHH/rB:;;s2s3;s1s4;d1;d2;s2;s1s3;s3;s3;s4;s5;s8;/rC:1.3131,.9519,0;.1036,-.9946,0;-.3065,.9519,0;;1.0014,0,0;2.2646,1.2597,0;-.7059,-1.5817,0;1.0168,-1.4022,0;.5007,1.5426,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;1.2948,-.4048,0;1.0687,-1.8995,0;

Duplicates DB12224

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12224.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12224.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12224.sdf

Formula	C₄H₅NO₃S
MW	147.15
InChIKey	BMLMGCPTLHPWPY-JYEHRPOANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.99
logP	0.2248
PSA	91.7
MR	35.8965
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.94059
PM7_Total_Energy_ev	-1808.18546
PM7_Electronic_Energy_ev	-7604.22779
PM7_Dipole_Debye	5.0602
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.539
PM7_LUMO_Energy_ev	-1.039
PM7_COSMO_Area_square_ang	153.72
PM7_COSMO_Volue_cubic_ang	151.24
PM7_Electron_Affinity_ev	1.039
PM7_Ionization_Energy_ev	9.539
PM7_Energy_Gap_ev	8.5
PM7_Global_Hardness_ev	4.25
PM7_Global_Softness_ev	0.23529411764705882
PM7_Chemical_Potential_ev	-5.289
PM7_Electronigativity_ev	5.289
PM7_Back_Donation_Energy_ev	-1.0625
PM7_Electrophilicity_ev	3.2910024705882353
OPENEYE_Name	(4~{R})-2-oxothiazolidine-4-carboxylic acid
SMILES	C1(=O)NC(CS1)C(=O)O
Canonical_SMILES	O=C1SC[C@H](N1)C(=O)O
InChI	1/C4H5NO3S/c6-3(7)2-1-9-4(8)5-2/h2H,1H2,(H,5,8)(H,6,7)/f/h5-6H
InChI_3D	1S/C4H5NO3S/c6-3(7)2-1-9-4(8)5-2/h2H,1H2,(H,5,8)(H,6,7)/t2-/m0/s1
AuxInfo	1/1/N:3,4,2,1,5,7,8,6,9/E:(6,7)/F:3,4,2,1,5,8,7,6,9/rA:14cCCCCNOOOSHHHHH/rB:;;s2s3;s1s4;d1;d2;s2;s1s3;s3;s3;s4;s5;s8;/rC:1.3131,.9519,0;.1036,-.9946,0;-.3065,.9519,0;;1.0014,0,0;2.2646,1.2597,0;-.7059,-1.5817,0;1.0168,-1.4022,0;.5007,1.5426,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;1.2948,-.4048,0;1.0687,-1.8995,0;
Duplicates	DB12224
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12224.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12224.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12224.sdf