CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50261_s0 (14368)

Formula C₇H₁₂O₅S

MW 208.23

InChIKey FZNWJRXTACKOPU-PSPNOWEWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.8

logP 0.0299

PSA 120.13

MR 48.0974

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -230.72787

PM7_Total_Energy_ev -2676.09604

PM7_Electronic_Energy_ev -14444.28703

PM7_Dipole_Debye 4.32139

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.649

PM7_LUMO_Energy_ev -0.035

PM7_COSMO_Area_square_ang 221.35

PM7_COSMO_Volue_cubic_ang 240.02

PM7_Electron_Affinity_ev 0.035

PM7_Ionization_Energy_ev 8.649

PM7_Energy_Gap_ev 8.614

PM7_Global_Hardness_ev 4.307

PM7_Global_Softness_ev 0.23218017181332715

PM7_Chemical_Potential_ev -4.342

PM7_Electronigativity_ev 4.342

PM7_Back_Donation_Energy_ev -1.07675

PM7_Electrophilicity_ev 2.1886422103552357

OPENEYE_Name (2~{S})-2-hydroxy-2-(2-methylsulfanylethyl)butanedioic acid

SMILES C(=O)(CC(C(=O)O)(CCSC)O)O

Canonical_SMILES CSCC[C@](C(=O)O)(CC(=O)O)O

InChI 1/C7H12O5S/c1-13-3-2-7(12,6(10)11)4-5(8)9/h12H,2-4H2,1H3,(H,8,9)(H,10,11)/f/h8,10H

InChI_3D 1S/C7H12O5S/c1-13-3-2-7(12,6(10)11)4-5(8)9/h12H,2-4H2,1H3,(H,8,9)(H,10,11)/t7-/m1/s1

AuxInfo 1/1/N:3,5,6,4,1,2,7,8,10,9,11,12,13/E:(8,9)(10,11)/F:3,5,6,4,1,2,7,10,8,11,9,12,13/rA:25cCCCCCCCOOOOOSHHHHHHHHHHHH/rB:;;s1;;s5;s2s4s5;d1;d2;s1;s2;s7;s3s6;s3;s3;s3;s4;s4;s5;s5;s6;s6;s10;s11;s12;/rC:;-.134,-2.2321,0;-3,-5.1962,0;-.5,-.866,0;-1.5,-2.5981,0;-2,-3.4641,0;-1,-1.7321,0;1,0,0;.7321,-1.7321,0;-.5,.866,0;-.134,-3.2321,0;-1.866,-1.2321,0;-2.5,-4.3301,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.25,-5.6292,0;-.933,-.616,0;-.067,-1.116,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.25,1.299,0;.299,-3.4821,0;-1.866,-.7321,0;

Duplicates ChEBI50261_s0;ChEBI134530_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50261_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50261_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50261_s0.sdf

Formula	C₇H₁₂O₅S
MW	208.23
InChIKey	FZNWJRXTACKOPU-PSPNOWEWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.8
logP	0.0299
PSA	120.13
MR	48.0974
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-230.72787
PM7_Total_Energy_ev	-2676.09604
PM7_Electronic_Energy_ev	-14444.28703
PM7_Dipole_Debye	4.32139
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.649
PM7_LUMO_Energy_ev	-0.035
PM7_COSMO_Area_square_ang	221.35
PM7_COSMO_Volue_cubic_ang	240.02
PM7_Electron_Affinity_ev	0.035
PM7_Ionization_Energy_ev	8.649
PM7_Energy_Gap_ev	8.614
PM7_Global_Hardness_ev	4.307
PM7_Global_Softness_ev	0.23218017181332715
PM7_Chemical_Potential_ev	-4.342
PM7_Electronigativity_ev	4.342
PM7_Back_Donation_Energy_ev	-1.07675
PM7_Electrophilicity_ev	2.1886422103552357
OPENEYE_Name	(2~{S})-2-hydroxy-2-(2-methylsulfanylethyl)butanedioic acid
SMILES	C(=O)(CC(C(=O)O)(CCSC)O)O
Canonical_SMILES	CSCC[C@](C(=O)O)(CC(=O)O)O
InChI	1/C7H12O5S/c1-13-3-2-7(12,6(10)11)4-5(8)9/h12H,2-4H2,1H3,(H,8,9)(H,10,11)/f/h8,10H
InChI_3D	1S/C7H12O5S/c1-13-3-2-7(12,6(10)11)4-5(8)9/h12H,2-4H2,1H3,(H,8,9)(H,10,11)/t7-/m1/s1
AuxInfo	1/1/N:3,5,6,4,1,2,7,8,10,9,11,12,13/E:(8,9)(10,11)/F:3,5,6,4,1,2,7,10,8,11,9,12,13/rA:25cCCCCCCCOOOOOSHHHHHHHHHHHH/rB:;;s1;;s5;s2s4s5;d1;d2;s1;s2;s7;s3s6;s3;s3;s3;s4;s4;s5;s5;s6;s6;s10;s11;s12;/rC:;-.134,-2.2321,0;-3,-5.1962,0;-.5,-.866,0;-1.5,-2.5981,0;-2,-3.4641,0;-1,-1.7321,0;1,0,0;.7321,-1.7321,0;-.5,.866,0;-.134,-3.2321,0;-1.866,-1.2321,0;-2.5,-4.3301,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.25,-5.6292,0;-.933,-.616,0;-.067,-1.116,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.25,1.299,0;.299,-3.4821,0;-1.866,-.7321,0;
Duplicates	ChEBI50261_s0;ChEBI134530_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50261_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50261_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50261_s0.sdf