CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50262_s0 (14369)

Formula C₈H₁₄O₅S

MW 222.26

InChIKey WLOKFRZXOVZGIN-FLKJISBTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 10

Unbranched_Chain 5

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 -0.31

logP 0.42

PSA 120.13

MR 52.9044

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -236.64187

PM7_Total_Energy_ev -2826.08743

PM7_Electronic_Energy_ev -16014.86084

PM7_Dipole_Debye 2.66229

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.586

PM7_LUMO_Energy_ev 0.065

PM7_COSMO_Area_square_ang 240.58

PM7_COSMO_Volue_cubic_ang 260.41

PM7_Electron_Affinity_ev -0.065

PM7_Ionization_Energy_ev 8.586

PM7_Energy_Gap_ev 8.651

PM7_Global_Hardness_ev 4.3255

PM7_Global_Softness_ev 0.2311871459946827

PM7_Chemical_Potential_ev -4.2605

PM7_Electronigativity_ev 4.2605

PM7_Back_Donation_Energy_ev -1.081375

PM7_Electrophilicity_ev 2.098238382845914

OPENEYE_Name (2~{R})-2-hydroxy-2-(3-methylsulfanylpropyl)butanedioic acid

SMILES C(=O)(CC(C(=O)O)(CCCSC)O)O

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

InChI 1/C8H14O5S/c1-14-4-2-3-8(13,7(11)12)5-6(9)10/h13H,2-5H2,1H3,(H,9,10)(H,11,12)/f/h9,11H

InChI_3D 1S/C8H14O5S/c1-14-4-2-3-8(13,7(11)12)5-6(9)10/h13H,2-5H2,1H3,(H,9,10)(H,11,12)/t8-/m1/s1

AuxInfo 1/1/N:3,5,6,7,4,1,2,8,9,11,10,12,13,14/E:(9,10)(11,12)/F:3,5,6,7,4,1,2,8,11,9,12,10,13,14/rA:28cCCCCCCCCOOOOOSHHHHHHHHHHHHHH/rB:;;s1;;s5;s5;s2s4s6;d1;d2;s1;s2;s8;s3s7;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s11;s12;s13;/rC:;-.134,-2.2321,0;-3.5,-6.0622,0;-.5,-.866,0;-2,-3.4641,0;-1.5,-2.5981,0;-2.5,-4.3301,0;-1,-1.7321,0;1,0,0;.7321,-1.7321,0;-.5,.866,0;-.134,-3.2321,0;-1.866,-1.2321,0;-3,-5.1962,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.75,-6.4952,0;-.933,-.616,0;-.067,-1.116,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-.25,1.299,0;.299,-3.4821,0;-1.866,-.7321,0;

Duplicates ChEBI50262_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50262_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50262_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50262_s0.sdf

Formula	C₈H₁₄O₅S
MW	222.26
InChIKey	WLOKFRZXOVZGIN-FLKJISBTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	10
Unbranched_Chain	5
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	-0.31
logP	0.42
PSA	120.13
MR	52.9044
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-236.64187
PM7_Total_Energy_ev	-2826.08743
PM7_Electronic_Energy_ev	-16014.86084
PM7_Dipole_Debye	2.66229
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.586
PM7_LUMO_Energy_ev	0.065
PM7_COSMO_Area_square_ang	240.58
PM7_COSMO_Volue_cubic_ang	260.41
PM7_Electron_Affinity_ev	-0.065
PM7_Ionization_Energy_ev	8.586
PM7_Energy_Gap_ev	8.651
PM7_Global_Hardness_ev	4.3255
PM7_Global_Softness_ev	0.2311871459946827
PM7_Chemical_Potential_ev	-4.2605
PM7_Electronigativity_ev	4.2605
PM7_Back_Donation_Energy_ev	-1.081375
PM7_Electrophilicity_ev	2.098238382845914
OPENEYE_Name	(2~{R})-2-hydroxy-2-(3-methylsulfanylpropyl)butanedioic acid
SMILES	C(=O)(CC(C(=O)O)(CCCSC)O)O
Canonical_SMILES	CSCCC[C@](C(=O)O)(CC(=O)O)O
InChI	1/C8H14O5S/c1-14-4-2-3-8(13,7(11)12)5-6(9)10/h13H,2-5H2,1H3,(H,9,10)(H,11,12)/f/h9,11H
InChI_3D	1S/C8H14O5S/c1-14-4-2-3-8(13,7(11)12)5-6(9)10/h13H,2-5H2,1H3,(H,9,10)(H,11,12)/t8-/m1/s1
AuxInfo	1/1/N:3,5,6,7,4,1,2,8,9,11,10,12,13,14/E:(9,10)(11,12)/F:3,5,6,7,4,1,2,8,11,9,12,10,13,14/rA:28cCCCCCCCCOOOOOSHHHHHHHHHHHHHH/rB:;;s1;;s5;s5;s2s4s6;d1;d2;s1;s2;s8;s3s7;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s11;s12;s13;/rC:;-.134,-2.2321,0;-3.5,-6.0622,0;-.5,-.866,0;-2,-3.4641,0;-1.5,-2.5981,0;-2.5,-4.3301,0;-1,-1.7321,0;1,0,0;.7321,-1.7321,0;-.5,.866,0;-.134,-3.2321,0;-1.866,-1.2321,0;-3,-5.1962,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.75,-6.4952,0;-.933,-.616,0;-.067,-1.116,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-.25,1.299,0;.299,-3.4821,0;-1.866,-.7321,0;
Duplicates	ChEBI50262_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50262_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50262_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50262_s0.sdf