CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02156 (2421)

Formula C₃H₄O₆S

MW 168.12

InChIKey BUTHMSUEBYPMKJ-AOTPWWKUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.69

logP -0.3913

PSA 117.12

MR 29.0426

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -237.15835

PM7_Total_Energy_ev -2370.96386

PM7_Electronic_Energy_ev -9948.45506

PM7_Dipole_Debye 2.60975

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.005

PM7_LUMO_Energy_ev -0.875

PM7_COSMO_Area_square_ang 158.44

PM7_COSMO_Volue_cubic_ang 157.52

PM7_Electron_Affinity_ev 0.875

PM7_Ionization_Energy_ev 11.005

PM7_Energy_Gap_ev 10.13

PM7_Global_Hardness_ev 5.065

PM7_Global_Softness_ev 0.19743336623889438

PM7_Chemical_Potential_ev -5.94

PM7_Electronigativity_ev 5.94

PM7_Back_Donation_Energy_ev -1.26625

PM7_Electrophilicity_ev 3.4830799605133267

OPENEYE_Name 2-oxo-3-sulfo-propanoic acid

SMILES C(=O)(C(=O)O)CS(=O)(=O)O

Canonical_SMILES OC(=O)C(=O)CS(=O)(=O)O

InChI 1/C3H4O6S/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H,7,8,9)/f/h5,7H

InChI_3D 1S/C3H4O6S/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H,7,8,9)

AuxInfo 1/1/N:3,1,2,4,5,8,6,7,9,10/E:(5,6)(7,8,9)/F:3,1,2,4,8,5,9,6,7,10/E:(8,9)/CRV:10.6/rA:14nCCCOOOOOOSHHHH/rB:s1;s1;d1;d2;;;s2;;s3d6d7s9;s3;s3;s8;s9;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;-1.5,-.866,0;-1.866,1.2321,0;-.134,2.2321,0;0,-1.7321,0;-1.5,2.5981,0;-1,1.7321,0;-.933,.616,0;-.067,1.116,0;-.25,-2.1651,0;-2,2.5981,0;

Duplicates DB02156

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02156.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02156.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02156.sdf

Formula	C₃H₄O₆S
MW	168.12
InChIKey	BUTHMSUEBYPMKJ-AOTPWWKUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.69
logP	-0.3913
PSA	117.12
MR	29.0426
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-237.15835
PM7_Total_Energy_ev	-2370.96386
PM7_Electronic_Energy_ev	-9948.45506
PM7_Dipole_Debye	2.60975
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.005
PM7_LUMO_Energy_ev	-0.875
PM7_COSMO_Area_square_ang	158.44
PM7_COSMO_Volue_cubic_ang	157.52
PM7_Electron_Affinity_ev	0.875
PM7_Ionization_Energy_ev	11.005
PM7_Energy_Gap_ev	10.13
PM7_Global_Hardness_ev	5.065
PM7_Global_Softness_ev	0.19743336623889438
PM7_Chemical_Potential_ev	-5.94
PM7_Electronigativity_ev	5.94
PM7_Back_Donation_Energy_ev	-1.26625
PM7_Electrophilicity_ev	3.4830799605133267
OPENEYE_Name	2-oxo-3-sulfo-propanoic acid
SMILES	C(=O)(C(=O)O)CS(=O)(=O)O
Canonical_SMILES	OC(=O)C(=O)CS(=O)(=O)O
InChI	1/C3H4O6S/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H,7,8,9)/f/h5,7H
InChI_3D	1S/C3H4O6S/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H,7,8,9)
AuxInfo	1/1/N:3,1,2,4,5,8,6,7,9,10/E:(5,6)(7,8,9)/F:3,1,2,4,8,5,9,6,7,10/E:(8,9)/CRV:10.6/rA:14nCCCOOOOOOSHHHH/rB:s1;s1;d1;d2;;;s2;;s3d6d7s9;s3;s3;s8;s9;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;-1.5,-.866,0;-1.866,1.2321,0;-.134,2.2321,0;0,-1.7321,0;-1.5,2.5981,0;-1,1.7321,0;-.933,.616,0;-.067,1.116,0;-.25,-2.1651,0;-2,2.5981,0;
Duplicates	DB02156
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02156.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02156.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02156.sdf