CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35012 (11422)

Formula C₄H₆O₄S

MW 150.15

InChIKey UVZICZIVKIMRNE-AOTPWWKUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.41

logP -0.1112

PSA 99.9

MR 32.4766

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.29935

PM7_Total_Energy_ev -1930.85601

PM7_Electronic_Energy_ev -7477.02223

PM7_Dipole_Debye 4.14843

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -9.109

PM7_LUMO_Energy_ev -0.506

PM7_COSMO_Area_square_ang 169.69

PM7_COSMO_Volue_cubic_ang 161.46

PM7_Electron_Affinity_ev 0.506

PM7_Ionization_Energy_ev 9.109

PM7_Energy_Gap_ev 8.603

PM7_Global_Hardness_ev 4.3015

PM7_Global_Softness_ev 0.2324770428920144

PM7_Chemical_Potential_ev -4.8075

PM7_Electronigativity_ev 4.8075

PM7_Back_Donation_Energy_ev -1.075375

PM7_Electrophilicity_ev 2.68651124607695

OPENEYE_Name 2-(carboxymethylsulfanyl)acetic acid

SMILES C(=O)(CSCC(=O)O)O

Canonical_SMILES OC(=O)CSCC(=O)O

InChI 1/C4H6O4S/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/f/h5,7H

InChI_3D 1S/C4H6O4S/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)

AuxInfo 1/1/N:3,4,1,2,5,7,6,8,9/E:(1,2)(3,4)(5,6,7,8)/gE:(1,2)/F:3,4,1,2,7,5,8,6,9/E:(1,2)(3,4)(5,7)(6,8)/rA:15nCCCCOOOOSHHHHHH/rB:;s1;s2;d1;d2;s1;s2;s3s4;s3;s3;s4;s4;s7;s8;/rC:;-2,-3.4641,0;-.5,-.866,0;-1.5,-2.5981,0;1,0,0;-3,-3.4641,0;-.5,.866,0;-1.5,-4.3301,0;-1,-1.7321,0;-.067,-1.116,0;-.933,-.616,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.25,1.299,0;-1.75,-4.7631,0;

Duplicates ChEBI35012

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35012.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35012.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35012.sdf

Formula	C₄H₆O₄S
MW	150.15
InChIKey	UVZICZIVKIMRNE-AOTPWWKUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.41
logP	-0.1112
PSA	99.9
MR	32.4766
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.29935
PM7_Total_Energy_ev	-1930.85601
PM7_Electronic_Energy_ev	-7477.02223
PM7_Dipole_Debye	4.14843
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-9.109
PM7_LUMO_Energy_ev	-0.506
PM7_COSMO_Area_square_ang	169.69
PM7_COSMO_Volue_cubic_ang	161.46
PM7_Electron_Affinity_ev	0.506
PM7_Ionization_Energy_ev	9.109
PM7_Energy_Gap_ev	8.603
PM7_Global_Hardness_ev	4.3015
PM7_Global_Softness_ev	0.2324770428920144
PM7_Chemical_Potential_ev	-4.8075
PM7_Electronigativity_ev	4.8075
PM7_Back_Donation_Energy_ev	-1.075375
PM7_Electrophilicity_ev	2.68651124607695
OPENEYE_Name	2-(carboxymethylsulfanyl)acetic acid
SMILES	C(=O)(CSCC(=O)O)O
Canonical_SMILES	OC(=O)CSCC(=O)O
InChI	1/C4H6O4S/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/f/h5,7H
InChI_3D	1S/C4H6O4S/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)
AuxInfo	1/1/N:3,4,1,2,5,7,6,8,9/E:(1,2)(3,4)(5,6,7,8)/gE:(1,2)/F:3,4,1,2,7,5,8,6,9/E:(1,2)(3,4)(5,7)(6,8)/rA:15nCCCCOOOOSHHHHHH/rB:;s1;s2;d1;d2;s1;s2;s3s4;s3;s3;s4;s4;s7;s8;/rC:;-2,-3.4641,0;-.5,-.866,0;-1.5,-2.5981,0;1,0,0;-3,-3.4641,0;-.5,.866,0;-1.5,-4.3301,0;-1,-1.7321,0;-.067,-1.116,0;-.933,-.616,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.25,1.299,0;-1.75,-4.7631,0;
Duplicates	ChEBI35012
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35012.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35012.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35012.sdf