CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17943 (6729)

Formula C₃H₆O₆S

MW 170.14

InChIKey CSRZVBCXQYEYKY-CVXXDPDJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.09

logP 0.3597

PSA 109.28

MR 29.9276

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -256.00559

PM7_Total_Energy_ev -2398.4235

PM7_Electronic_Energy_ev -10529.44239

PM7_Dipole_Debye 4.15927

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.256

PM7_LUMO_Energy_ev -0.404

PM7_COSMO_Area_square_ang 165.75

PM7_COSMO_Volue_cubic_ang 163.84

PM7_Electron_Affinity_ev 0.404

PM7_Ionization_Energy_ev 11.256

PM7_Energy_Gap_ev 10.852

PM7_Global_Hardness_ev 5.426

PM7_Global_Softness_ev 0.18429782528566163

PM7_Chemical_Potential_ev -5.83

PM7_Electronigativity_ev 5.83

PM7_Back_Donation_Energy_ev -1.3565

PM7_Electrophilicity_ev 3.132040176925912

OPENEYE_Name (2~{S})-2-sulfooxypropanoic acid

SMILES C(=O)(C(C)OS(=O)(=O)O)O

Canonical_SMILES OC(=O)[C@@H](OS(=O)(=O)O)C

InChI 1/C3H6O6S/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H,6,7,8)/f/h4,6H

InChI_3D 1S/C3H6O6S/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H,6,7,8)/t2-/m0/s1

AuxInfo 1/1/N:2,3,1,4,7,5,6,8,9,10/E:(4,5)(6,7,8)/F:2,3,1,7,4,8,5,6,9,10/E:(7,8)/CRV:10.6/rA:16cCCCOOOOOOSHHHHHH/rB:;s1s2;d1;;;s1;;s3;d5d6s8s9;s2;s2;s2;s3;s7;s8;/rC:;-1,-1.7321,0;-.5,-.866,0;1,0,0;-1.7321,1,0;-2.7321,-.7321,0;-.5,.866,0;-3.0981,.634,0;-1.366,-.366,0;-2.2321,.134,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;-.067,-1.116,0;-.25,1.299,0;-3.0981,1.134,0;

Duplicates ChEBI17943;ChEBI48289_s0;ChEBI48290

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17943.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17943.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17943.sdf

Formula	C₃H₆O₆S
MW	170.14
InChIKey	CSRZVBCXQYEYKY-CVXXDPDJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.09
logP	0.3597
PSA	109.28
MR	29.9276
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-256.00559
PM7_Total_Energy_ev	-2398.4235
PM7_Electronic_Energy_ev	-10529.44239
PM7_Dipole_Debye	4.15927
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.256
PM7_LUMO_Energy_ev	-0.404
PM7_COSMO_Area_square_ang	165.75
PM7_COSMO_Volue_cubic_ang	163.84
PM7_Electron_Affinity_ev	0.404
PM7_Ionization_Energy_ev	11.256
PM7_Energy_Gap_ev	10.852
PM7_Global_Hardness_ev	5.426
PM7_Global_Softness_ev	0.18429782528566163
PM7_Chemical_Potential_ev	-5.83
PM7_Electronigativity_ev	5.83
PM7_Back_Donation_Energy_ev	-1.3565
PM7_Electrophilicity_ev	3.132040176925912
OPENEYE_Name	(2~{S})-2-sulfooxypropanoic acid
SMILES	C(=O)(C(C)OS(=O)(=O)O)O
Canonical_SMILES	OC(=O)[C@@H](OS(=O)(=O)O)C
InChI	1/C3H6O6S/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H,6,7,8)/f/h4,6H
InChI_3D	1S/C3H6O6S/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H,6,7,8)/t2-/m0/s1
AuxInfo	1/1/N:2,3,1,4,7,5,6,8,9,10/E:(4,5)(6,7,8)/F:2,3,1,7,4,8,5,6,9,10/E:(7,8)/CRV:10.6/rA:16cCCCOOOOOOSHHHHHH/rB:;s1s2;d1;;;s1;;s3;d5d6s8s9;s2;s2;s2;s3;s7;s8;/rC:;-1,-1.7321,0;-.5,-.866,0;1,0,0;-1.7321,1,0;-2.7321,-.7321,0;-.5,.866,0;-3.0981,.634,0;-1.366,-.366,0;-2.2321,.134,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;-.067,-1.116,0;-.25,1.299,0;-3.0981,1.134,0;
Duplicates	ChEBI17943;ChEBI48289_s0;ChEBI48290
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17943.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17943.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17943.sdf