CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35013 (11423)

Formula C₄H₆O₅S

MW 166.15

InChIKey AUKDKWLCVXCCBN-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 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.06

logP -0.23

PSA 110.88

MR 33.1631

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -203.42904

PM7_Total_Energy_ev -2225.74379

PM7_Electronic_Energy_ev -9166.80587

PM7_Dipole_Debye 5.20937

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.328

PM7_LUMO_Energy_ev -0.01

PM7_COSMO_Area_square_ang 176.35

PM7_COSMO_Volue_cubic_ang 171.09

PM7_Electron_Affinity_ev 0.01

PM7_Ionization_Energy_ev 9.328

PM7_Energy_Gap_ev 9.318

PM7_Global_Hardness_ev 4.659

PM7_Global_Softness_ev 0.214638334406525

PM7_Chemical_Potential_ev -4.669

PM7_Electronigativity_ev 4.669

PM7_Back_Donation_Energy_ev -1.16475

PM7_Electrophilicity_ev 2.3395107319167203

OPENEYE_Name 2-(carboxymethylsulfinyl)acetic acid

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

Canonical_SMILES OC(=O)CS(=O)CC(=O)O

InChI 1/C4H6O5S/c5-3(6)1-10(9)2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/f/h5,7H

InChI_3D 1S/C4H6O5S/c5-3(6)1-10(9)2-4(7)8/h1-2H2,(H,5,6)(H,7,8)

AuxInfo 1/1/N:3,4,1,2,5,8,6,9,7,10/E:(1,2)(3,4)(5,6,7,8)/gE:(1,2)/F:3,4,1,2,8,5,9,6,7,10/E:(1,2)(3,4)(5,7)(6,8)/rA:16nCCCCOOOOOSHHHHHH/rB:;s1;s2;d1;d2;;s1;s2;s3s4d7;s3;s3;s4;s4;s8;s9;/rC:;0,-3.4641,0;-.5,-.866,0;-.5,-2.5981,0;1,0,0;-.5,-4.3301,0;-2,-1.7321,0;-.5,.866,0;1,-3.4641,0;-1,-1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.933,-2.8481,0;-.067,-2.3481,0;-.25,1.299,0;1.25,-3.8971,0;

Duplicates ChEBI35013

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35013.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35013.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35013.sdf

Formula	C₄H₆O₅S
MW	166.15
InChIKey	AUKDKWLCVXCCBN-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	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.06
logP	-0.23
PSA	110.88
MR	33.1631
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-203.42904
PM7_Total_Energy_ev	-2225.74379
PM7_Electronic_Energy_ev	-9166.80587
PM7_Dipole_Debye	5.20937
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.328
PM7_LUMO_Energy_ev	-0.01
PM7_COSMO_Area_square_ang	176.35
PM7_COSMO_Volue_cubic_ang	171.09
PM7_Electron_Affinity_ev	0.01
PM7_Ionization_Energy_ev	9.328
PM7_Energy_Gap_ev	9.318
PM7_Global_Hardness_ev	4.659
PM7_Global_Softness_ev	0.214638334406525
PM7_Chemical_Potential_ev	-4.669
PM7_Electronigativity_ev	4.669
PM7_Back_Donation_Energy_ev	-1.16475
PM7_Electrophilicity_ev	2.3395107319167203
OPENEYE_Name	2-(carboxymethylsulfinyl)acetic acid
SMILES	C(=O)(CS(=O)CC(=O)O)O
Canonical_SMILES	OC(=O)CS(=O)CC(=O)O
InChI	1/C4H6O5S/c5-3(6)1-10(9)2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/f/h5,7H
InChI_3D	1S/C4H6O5S/c5-3(6)1-10(9)2-4(7)8/h1-2H2,(H,5,6)(H,7,8)
AuxInfo	1/1/N:3,4,1,2,5,8,6,9,7,10/E:(1,2)(3,4)(5,6,7,8)/gE:(1,2)/F:3,4,1,2,8,5,9,6,7,10/E:(1,2)(3,4)(5,7)(6,8)/rA:16nCCCCOOOOOSHHHHHH/rB:;s1;s2;d1;d2;;s1;s2;s3s4d7;s3;s3;s4;s4;s8;s9;/rC:;0,-3.4641,0;-.5,-.866,0;-.5,-2.5981,0;1,0,0;-.5,-4.3301,0;-2,-1.7321,0;-.5,.866,0;1,-3.4641,0;-1,-1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.933,-2.8481,0;-.067,-2.3481,0;-.25,1.299,0;1.25,-3.8971,0;
Duplicates	ChEBI35013
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35013.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35013.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35013.sdf