CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16712 (5836)

Formula C₃H₆O₆S

MW 170.14

InChIKey CQQGIWJSICOUON-AOTPWWKUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.9

logP -0.5995

PSA 120.28

MR 30.0044

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -259.12899

PM7_Total_Energy_ev -2398.5508

PM7_Electronic_Energy_ev -10463.94514

PM7_Dipole_Debye 2.0201

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.555

PM7_LUMO_Energy_ev -0.015

PM7_COSMO_Area_square_ang 161.91

PM7_COSMO_Volue_cubic_ang 163.02

PM7_Electron_Affinity_ev 0.015

PM7_Ionization_Energy_ev 11.555

PM7_Energy_Gap_ev 11.54

PM7_Global_Hardness_ev 5.77

PM7_Global_Softness_ev 0.1733102253032929

PM7_Chemical_Potential_ev -5.785

PM7_Electronigativity_ev 5.785

PM7_Back_Donation_Energy_ev -1.4425

PM7_Electrophilicity_ev 2.9000194974003466

OPENEYE_Name (2~{S})-2-hydroxy-3-sulfo-propanoic acid

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

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

InChI 1/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/f/h5,7H

InChI_3D 1S/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/t2-/m1/s1

AuxInfo 1/1/N:2,3,1,8,4,7,5,6,9,10/E:(5,6)(7,8,9)/F:2,3,1,8,7,4,9,5,6,10/E:(8,9)/CRV:10.6/rA:16cCCCOOOOOOSHHHHHH/rB:;s1s2;d1;;;s1;s3;;s2d5d6s9;s2;s2;s3;s7;s8;s9;/rC:;-1,-1.7321,0;-.5,-.866,0;1,0,0;-.634,-3.0981,0;-2.366,-2.0981,0;-.5,.866,0;.366,-1.366,0;-2,-3.4641,0;-1.5,-2.5981,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.933,-.616,0;-.25,1.299,0;.799,-1.116,0;-1.75,-3.8971,0;

Duplicates ChEBI16712;ChEBI38023_s0;ChEBI48291

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16712.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16712.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16712.sdf

Formula	C₃H₆O₆S
MW	170.14
InChIKey	CQQGIWJSICOUON-AOTPWWKUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.9
logP	-0.5995
PSA	120.28
MR	30.0044
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-259.12899
PM7_Total_Energy_ev	-2398.5508
PM7_Electronic_Energy_ev	-10463.94514
PM7_Dipole_Debye	2.0201
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.555
PM7_LUMO_Energy_ev	-0.015
PM7_COSMO_Area_square_ang	161.91
PM7_COSMO_Volue_cubic_ang	163.02
PM7_Electron_Affinity_ev	0.015
PM7_Ionization_Energy_ev	11.555
PM7_Energy_Gap_ev	11.54
PM7_Global_Hardness_ev	5.77
PM7_Global_Softness_ev	0.1733102253032929
PM7_Chemical_Potential_ev	-5.785
PM7_Electronigativity_ev	5.785
PM7_Back_Donation_Energy_ev	-1.4425
PM7_Electrophilicity_ev	2.9000194974003466
OPENEYE_Name	(2~{S})-2-hydroxy-3-sulfo-propanoic acid
SMILES	C(=O)(C(CS(=O)(=O)O)O)O
Canonical_SMILES	OC(=O)[C@@H](CS(=O)(=O)O)O
InChI	1/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/f/h5,7H
InChI_3D	1S/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/t2-/m1/s1
AuxInfo	1/1/N:2,3,1,8,4,7,5,6,9,10/E:(5,6)(7,8,9)/F:2,3,1,8,7,4,9,5,6,10/E:(8,9)/CRV:10.6/rA:16cCCCOOOOOOSHHHHHH/rB:;s1s2;d1;;;s1;s3;;s2d5d6s9;s2;s2;s3;s7;s8;s9;/rC:;-1,-1.7321,0;-.5,-.866,0;1,0,0;-.634,-3.0981,0;-2.366,-2.0981,0;-.5,.866,0;.366,-1.366,0;-2,-3.4641,0;-1.5,-2.5981,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.933,-.616,0;-.25,1.299,0;.799,-1.116,0;-1.75,-3.8971,0;
Duplicates	ChEBI16712;ChEBI38023_s0;ChEBI48291
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16712.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16712.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16712.sdf