CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16895 (5989)

Formula C₆H₁₂O₄S

MW 180.22

InChIKey ACWASDPGAVYCNI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.05

logP -1.369

PSA 103.06

MR 42.2324

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.34625

PM7_Total_Energy_ev -2256.62774

PM7_Electronic_Energy_ev -11317.9386

PM7_Dipole_Debye 3.65979

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.016

PM7_LUMO_Energy_ev -0.497

PM7_COSMO_Area_square_ang 198.32

PM7_COSMO_Volue_cubic_ang 209.14

PM7_Electron_Affinity_ev 0.497

PM7_Ionization_Energy_ev 9.016

PM7_Energy_Gap_ev 8.519

PM7_Global_Hardness_ev 4.2595

PM7_Global_Softness_ev 0.23476933912431036

PM7_Chemical_Potential_ev -4.7565

PM7_Electronigativity_ev 4.7565

PM7_Back_Donation_Energy_ev -1.064875

PM7_Electrophilicity_ev 2.6557450698438783

OPENEYE_Name (2~{R},3~{S},4~{S})-2,3,4-trihydroxy-5-methylsulfanyl-pentanal

SMILES C(=O)C(C(C(CSC)O)O)O

Canonical_SMILES CSC[C@H]([C@H]([C@H](C=O)O)O)O

InChI 1/C6H12O4S/c1-11-3-5(9)6(10)4(8)2-7/h2,4-6,8-10H,3H2,1H3

InChI_3D 1S/C6H12O4S/c1-11-3-5(9)6(10)4(8)2-7/h2,4-6,8-10H,3H2,1H3/t4-,5+,6-/m0/s1

AuxInfo 1/0/N:2,1,3,4,5,6,7,8,9,10,11/rA:23cCCCCCCOOOOSHHHHHHHHHHHH/rB:;;s1;s3;s4s5;d1;s4;s5;s6;s2s3;s1;s2;s2;s2;s3;s3;s4;s5;s6;s8;s9;s10;/rC:;-3,-5.1962,0;-2,-3.4641,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;1,0,0;-1.366,-.366,0;-.634,-3.0981,0;-1.866,-1.2321,0;-2.5,-4.3301,0;-.25,.433,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.25,-5.6292,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.067,-1.116,0;-1.933,-2.3481,0;-.567,-1.9821,0;-1.366,.134,0;-.634,-3.5981,0;-2.299,-1.4821,0;

Duplicates ChEBI16895

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16895.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16895.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16895.sdf

Formula	C₆H₁₂O₄S
MW	180.22
InChIKey	ACWASDPGAVYCNI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.05
logP	-1.369
PSA	103.06
MR	42.2324
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.34625
PM7_Total_Energy_ev	-2256.62774
PM7_Electronic_Energy_ev	-11317.9386
PM7_Dipole_Debye	3.65979
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.016
PM7_LUMO_Energy_ev	-0.497
PM7_COSMO_Area_square_ang	198.32
PM7_COSMO_Volue_cubic_ang	209.14
PM7_Electron_Affinity_ev	0.497
PM7_Ionization_Energy_ev	9.016
PM7_Energy_Gap_ev	8.519
PM7_Global_Hardness_ev	4.2595
PM7_Global_Softness_ev	0.23476933912431036
PM7_Chemical_Potential_ev	-4.7565
PM7_Electronigativity_ev	4.7565
PM7_Back_Donation_Energy_ev	-1.064875
PM7_Electrophilicity_ev	2.6557450698438783
OPENEYE_Name	(2~{R},3~{S},4~{S})-2,3,4-trihydroxy-5-methylsulfanyl-pentanal
SMILES	C(=O)C(C(C(CSC)O)O)O
Canonical_SMILES	CSC[C@H]([C@H]([C@H](C=O)O)O)O
InChI	1/C6H12O4S/c1-11-3-5(9)6(10)4(8)2-7/h2,4-6,8-10H,3H2,1H3
InChI_3D	1S/C6H12O4S/c1-11-3-5(9)6(10)4(8)2-7/h2,4-6,8-10H,3H2,1H3/t4-,5+,6-/m0/s1
AuxInfo	1/0/N:2,1,3,4,5,6,7,8,9,10,11/rA:23cCCCCCCOOOOSHHHHHHHHHHHH/rB:;;s1;s3;s4s5;d1;s4;s5;s6;s2s3;s1;s2;s2;s2;s3;s3;s4;s5;s6;s8;s9;s10;/rC:;-3,-5.1962,0;-2,-3.4641,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;1,0,0;-1.366,-.366,0;-.634,-3.0981,0;-1.866,-1.2321,0;-2.5,-4.3301,0;-.25,.433,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.25,-5.6292,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.067,-1.116,0;-1.933,-2.3481,0;-.567,-1.9821,0;-1.366,.134,0;-.634,-3.5981,0;-2.299,-1.4821,0;
Duplicates	ChEBI16895
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16895.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16895.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16895.sdf