CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02238 (2496)

Formula C₅H₈O₃S

MW 148.18

InChIKey SXFSQZDSUWACKX-QDQILVOLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.6

logP 0.3932

PSA 79.67

MR 35.7118

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.75043

PM7_Total_Energy_ev -1784.84838

PM7_Electronic_Energy_ev -7548.25812

PM7_Dipole_Debye 1.50211

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.787

PM7_LUMO_Energy_ev -0.916

PM7_COSMO_Area_square_ang 176.52

PM7_COSMO_Volue_cubic_ang 172.1

PM7_Electron_Affinity_ev 0.916

PM7_Ionization_Energy_ev 8.787

PM7_Energy_Gap_ev 7.871

PM7_Global_Hardness_ev 3.9355

PM7_Global_Softness_ev 0.25409731927328166

PM7_Chemical_Potential_ev -4.8515

PM7_Electronigativity_ev 4.8515

PM7_Back_Donation_Energy_ev -0.983875

PM7_Electrophilicity_ev 2.990350940160081

OPENEYE_Name 4-methylsulfanyl-2-oxo-butanoic acid

SMILES C(=O)(C(=O)O)CCSC

Canonical_SMILES CSCCC(=O)C(=O)O

InChI 1/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)/f/h7H

InChI_3D 1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)

AuxInfo 1/1/N:3,4,5,1,2,6,7,8,9/E:(7,8)/F:3,4,5,1,2,6,8,7,9/rA:17nCCCCCOOOSHHHHHHHH/rB:s1;;s1;s4;d1;d2;s2;s3s5;s3;s3;s3;s4;s4;s5;s5;s8;/rC:;-.5,-.866,0;-2,3.4641,0;-.5,.866,0;-1,1.7321,0;1,0,0;-1.5,-.866,0;0,-1.7321,0;-1.5,2.5981,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-.067,1.116,0;-.933,.616,0;-.567,1.9821,0;-1.433,1.4821,0;-.25,-2.1651,0;

Duplicates DB02238

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02238.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02238.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02238.sdf

Formula	C₅H₈O₃S
MW	148.18
InChIKey	SXFSQZDSUWACKX-QDQILVOLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.6
logP	0.3932
PSA	79.67
MR	35.7118
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.75043
PM7_Total_Energy_ev	-1784.84838
PM7_Electronic_Energy_ev	-7548.25812
PM7_Dipole_Debye	1.50211
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.787
PM7_LUMO_Energy_ev	-0.916
PM7_COSMO_Area_square_ang	176.52
PM7_COSMO_Volue_cubic_ang	172.1
PM7_Electron_Affinity_ev	0.916
PM7_Ionization_Energy_ev	8.787
PM7_Energy_Gap_ev	7.871
PM7_Global_Hardness_ev	3.9355
PM7_Global_Softness_ev	0.25409731927328166
PM7_Chemical_Potential_ev	-4.8515
PM7_Electronigativity_ev	4.8515
PM7_Back_Donation_Energy_ev	-0.983875
PM7_Electrophilicity_ev	2.990350940160081
OPENEYE_Name	4-methylsulfanyl-2-oxo-butanoic acid
SMILES	C(=O)(C(=O)O)CCSC
Canonical_SMILES	CSCCC(=O)C(=O)O
InChI	1/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)/f/h7H
InChI_3D	1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)
AuxInfo	1/1/N:3,4,5,1,2,6,7,8,9/E:(7,8)/F:3,4,5,1,2,6,8,7,9/rA:17nCCCCCOOOSHHHHHHHH/rB:s1;;s1;s4;d1;d2;s2;s3s5;s3;s3;s3;s4;s4;s5;s5;s8;/rC:;-.5,-.866,0;-2,3.4641,0;-.5,.866,0;-1,1.7321,0;1,0,0;-1.5,-.866,0;0,-1.7321,0;-1.5,2.5981,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-.067,1.116,0;-.933,.616,0;-.567,1.9821,0;-1.433,1.4821,0;-.25,-2.1651,0;
Duplicates	DB02238
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02238.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02238.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02238.sdf