CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02846_p0 (3116)

Formula C₄H₇NO₂S

MW 133.16

InChIKey DZLNHFMRPBPULJ-BRMMOCHJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 15

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 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -3.13

logP 0.0623

PSA 74.63

MR 35.3075

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.13215

PM7_Total_Energy_ev -1539.51892

PM7_Electronic_Energy_ev -6542.09424

PM7_Dipole_Debye 1.35623

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.042

PM7_LUMO_Energy_ev -0.625

PM7_COSMO_Area_square_ang 150.42

PM7_COSMO_Volue_cubic_ang 147.73

PM7_Electron_Affinity_ev 0.625

PM7_Ionization_Energy_ev 9.042

PM7_Energy_Gap_ev 8.417

PM7_Global_Hardness_ev 4.2085

PM7_Global_Softness_ev 0.23761435190685518

PM7_Chemical_Potential_ev -4.8335

PM7_Electronigativity_ev 4.8335

PM7_Back_Donation_Energy_ev -1.052125

PM7_Electrophilicity_ev 2.7756590531068075

OPENEYE_Name (4~{R})-thiazolidine-4-carboxylic acid

SMILES C(=O)(C1CSCN1)O

Canonical_SMILES OC(=O)[C@@H]1CSCN1

InChI 1/C4H7NO2S/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7)/f/h6H

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

AuxInfo 1/1/N:2,3,4,1,5,6,7,8/E:(6,7)/F:2,3,4,1,5,7,6,8/rA:15cCCCCNOOSHHHHHHH/rB:;;s1s2;s3s4;d1;s1;s2s3;s2;s2;s3;s3;s4;s5;s7;/rC:.1036,-.9946,0;-.3065,.9519,0;1.3131,.9519,0;;1.0014,0,0;-.7059,-1.5817,0;1.0168,-1.4022,0;.5007,1.5426,0;-.7634,.7488,0;-.5571,1.3846,0;1.5635,1.3847,0;1.7695,.7478,0;-.4893,-.1031,0;1.2948,-.4048,0;1.0687,-1.8995,0;

Duplicates DB02846_p0;DB12856_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02846_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02846_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02846_p0.sdf

Formula	C₄H₇NO₂S
MW	133.16
InChIKey	DZLNHFMRPBPULJ-BRMMOCHJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	15
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	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-3.13
logP	0.0623
PSA	74.63
MR	35.3075
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.13215
PM7_Total_Energy_ev	-1539.51892
PM7_Electronic_Energy_ev	-6542.09424
PM7_Dipole_Debye	1.35623
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.042
PM7_LUMO_Energy_ev	-0.625
PM7_COSMO_Area_square_ang	150.42
PM7_COSMO_Volue_cubic_ang	147.73
PM7_Electron_Affinity_ev	0.625
PM7_Ionization_Energy_ev	9.042
PM7_Energy_Gap_ev	8.417
PM7_Global_Hardness_ev	4.2085
PM7_Global_Softness_ev	0.23761435190685518
PM7_Chemical_Potential_ev	-4.8335
PM7_Electronigativity_ev	4.8335
PM7_Back_Donation_Energy_ev	-1.052125
PM7_Electrophilicity_ev	2.7756590531068075
OPENEYE_Name	(4~{R})-thiazolidine-4-carboxylic acid
SMILES	C(=O)(C1CSCN1)O
Canonical_SMILES	OC(=O)[C@@H]1CSCN1
InChI	1/C4H7NO2S/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7)/f/h6H
InChI_3D	1S/C4H7NO2S/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7)/t3-/m0/s1
AuxInfo	1/1/N:2,3,4,1,5,6,7,8/E:(6,7)/F:2,3,4,1,5,7,6,8/rA:15cCCCCNOOSHHHHHHH/rB:;;s1s2;s3s4;d1;s1;s2s3;s2;s2;s3;s3;s4;s5;s7;/rC:.1036,-.9946,0;-.3065,.9519,0;1.3131,.9519,0;;1.0014,0,0;-.7059,-1.5817,0;1.0168,-1.4022,0;.5007,1.5426,0;-.7634,.7488,0;-.5571,1.3846,0;1.5635,1.3847,0;1.7695,.7478,0;-.4893,-.1031,0;1.2948,-.4048,0;1.0687,-1.8995,0;
Duplicates	DB02846_p0;DB12856_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02846_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02846_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02846_p0.sdf