CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15832_s0 (12628)

Formula C₅H₁₀O₃S

MW 150.19

InChIKey ONFOSYPQQXJWGS-QDQILVOLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.39

logP 0.185

PSA 82.83

MR 36.6736

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.60383

PM7_Total_Energy_ev -1812.33696

PM7_Electronic_Energy_ev -8215.93023

PM7_Dipole_Debye 3.20463

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.598

PM7_LUMO_Energy_ev 0.084

PM7_COSMO_Area_square_ang 175.86

PM7_COSMO_Volue_cubic_ang 179.35

PM7_Electron_Affinity_ev -0.084

PM7_Ionization_Energy_ev 8.598

PM7_Energy_Gap_ev 8.682

PM7_Global_Hardness_ev 4.341

PM7_Global_Softness_ev 0.230361667818475

PM7_Chemical_Potential_ev -4.257

PM7_Electronigativity_ev 4.257

PM7_Back_Donation_Energy_ev -1.08525

PM7_Electrophilicity_ev 2.0873127159640634

OPENEYE_Name (2~{R})-2-hydroxy-4-methylsulfanyl-butanoic acid

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

Canonical_SMILES CSCC[C@H](C(=O)O)O

InChI 1/C5H10O3S/c1-9-3-2-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/f/h7H

InChI_3D 1S/C5H10O3S/c1-9-3-2-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/t4-/m1/s1

AuxInfo 1/1/N:2,3,4,5,1,8,6,7,9/E:(7,8)/F:2,3,4,5,1,8,7,6,9/rA:19cCCCCCOOOSHHHHHHHHHH/rB:;;s3;s1s3;d1;s1;s5;s2s4;s2;s2;s2;s3;s3;s4;s4;s5;s7;s8;/rC:;-2.5,-4.3301,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,-.866,0;1,0,0;-.5,.866,0;.366,-1.366,0;-2,-3.4641,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-.933,-.616,0;-.25,1.299,0;.799,-1.116,0;

Duplicates DB15832_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15832_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15832_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15832_s0.sdf

Formula	C₅H₁₀O₃S
MW	150.19
InChIKey	ONFOSYPQQXJWGS-QDQILVOLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.39
logP	0.185
PSA	82.83
MR	36.6736
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.60383
PM7_Total_Energy_ev	-1812.33696
PM7_Electronic_Energy_ev	-8215.93023
PM7_Dipole_Debye	3.20463
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.598
PM7_LUMO_Energy_ev	0.084
PM7_COSMO_Area_square_ang	175.86
PM7_COSMO_Volue_cubic_ang	179.35
PM7_Electron_Affinity_ev	-0.084
PM7_Ionization_Energy_ev	8.598
PM7_Energy_Gap_ev	8.682
PM7_Global_Hardness_ev	4.341
PM7_Global_Softness_ev	0.230361667818475
PM7_Chemical_Potential_ev	-4.257
PM7_Electronigativity_ev	4.257
PM7_Back_Donation_Energy_ev	-1.08525
PM7_Electrophilicity_ev	2.0873127159640634
OPENEYE_Name	(2~{R})-2-hydroxy-4-methylsulfanyl-butanoic acid
SMILES	C(=O)(C(CCSC)O)O
Canonical_SMILES	CSCC[C@H](C(=O)O)O
InChI	1/C5H10O3S/c1-9-3-2-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/f/h7H
InChI_3D	1S/C5H10O3S/c1-9-3-2-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/t4-/m1/s1
AuxInfo	1/1/N:2,3,4,5,1,8,6,7,9/E:(7,8)/F:2,3,4,5,1,8,7,6,9/rA:19cCCCCCOOOSHHHHHHHHHH/rB:;;s3;s1s3;d1;s1;s5;s2s4;s2;s2;s2;s3;s3;s4;s4;s5;s7;s8;/rC:;-2.5,-4.3301,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,-.866,0;1,0,0;-.5,.866,0;.366,-1.366,0;-2,-3.4641,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-.933,-.616,0;-.25,1.299,0;.799,-1.116,0;
Duplicates	DB15832_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15832_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15832_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15832_s0.sdf