CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38705_s0 (12449)

Formula C₄H₆O₄S

MW 150.15

InChIKey NJRXVEJTAYWCQJ-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 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.14

logP -0.1559

PSA 113.4

MR 32.8146

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.94549

PM7_Total_Energy_ev -1931.17124

PM7_Electronic_Energy_ev -7912.85844

PM7_Dipole_Debye 1.9274

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.366

PM7_LUMO_Energy_ev -0.898

PM7_COSMO_Area_square_ang 163.05

PM7_COSMO_Volue_cubic_ang 160.15

PM7_Electron_Affinity_ev 0.898

PM7_Ionization_Energy_ev 9.366

PM7_Energy_Gap_ev 8.468

PM7_Global_Hardness_ev 4.234

PM7_Global_Softness_ev 0.23618327822390175

PM7_Chemical_Potential_ev -5.132

PM7_Electronigativity_ev 5.132

PM7_Back_Donation_Energy_ev -1.0585

PM7_Electrophilicity_ev 3.1102295701464335

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

SMILES C(=O)(CC(C(=O)O)S)O

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

InChI 1/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)/f/h5,7H

InChI_3D 1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)/t2-/m0/s1

AuxInfo 1/1/N:3,4,1,2,5,7,6,8,9/E:(5,6)(7,8)/F:3,4,1,2,7,5,8,6,9/rA:15cCCCCOOOOSHHHHHH/rB:;s1;s2s3;d1;d2;s1;s2;s4;s3;s3;s4;s7;s8;s9;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-2.5,-2.5981,0;-.5,.866,0;-1,-3.4641,0;-1.866,-1.2321,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-.25,1.299,0;-1.25,-3.8971,0;-2.299,-1.4821,0;

Duplicates ChEBI38705_s0;ChEBI38719;ChEBI38720

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38705_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38705_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38705_s0.sdf

Formula	C₄H₆O₄S
MW	150.15
InChIKey	NJRXVEJTAYWCQJ-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	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.14
logP	-0.1559
PSA	113.4
MR	32.8146
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.94549
PM7_Total_Energy_ev	-1931.17124
PM7_Electronic_Energy_ev	-7912.85844
PM7_Dipole_Debye	1.9274
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.366
PM7_LUMO_Energy_ev	-0.898
PM7_COSMO_Area_square_ang	163.05
PM7_COSMO_Volue_cubic_ang	160.15
PM7_Electron_Affinity_ev	0.898
PM7_Ionization_Energy_ev	9.366
PM7_Energy_Gap_ev	8.468
PM7_Global_Hardness_ev	4.234
PM7_Global_Softness_ev	0.23618327822390175
PM7_Chemical_Potential_ev	-5.132
PM7_Electronigativity_ev	5.132
PM7_Back_Donation_Energy_ev	-1.0585
PM7_Electrophilicity_ev	3.1102295701464335
OPENEYE_Name	(2~{S})-2-sulfanylbutanedioic acid
SMILES	C(=O)(CC(C(=O)O)S)O
Canonical_SMILES	OC(=O)C[C@@H](C(=O)O)S
InChI	1/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)/f/h5,7H
InChI_3D	1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)/t2-/m0/s1
AuxInfo	1/1/N:3,4,1,2,5,7,6,8,9/E:(5,6)(7,8)/F:3,4,1,2,7,5,8,6,9/rA:15cCCCCOOOOSHHHHHH/rB:;s1;s2s3;d1;d2;s1;s2;s4;s3;s3;s4;s7;s8;s9;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-2.5,-2.5981,0;-.5,.866,0;-1,-3.4641,0;-1.866,-1.2321,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-.25,1.299,0;-1.25,-3.8971,0;-2.299,-1.4821,0;
Duplicates	ChEBI38705_s0;ChEBI38719;ChEBI38720
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38705_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38705_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38705_s0.sdf