CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI49252 (14204)

Formula C₆H₁₀O₃S

MW 162.2

InChIKey CILXJJLQPTUUSS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.38

logP 1.266

PSA 82.83

MR 41.4166

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.63998

PM7_Total_Energy_ev -1934.13672

PM7_Electronic_Energy_ev -8833.17991

PM7_Dipole_Debye 3.25469

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.559

PM7_LUMO_Energy_ev -0.418

PM7_COSMO_Area_square_ang 194.96

PM7_COSMO_Volue_cubic_ang 192.63

PM7_Electron_Affinity_ev 0.418

PM7_Ionization_Energy_ev 8.559

PM7_Energy_Gap_ev 8.141

PM7_Global_Hardness_ev 4.0705

PM7_Global_Softness_ev 0.24567006510256725

PM7_Chemical_Potential_ev -4.4885

PM7_Electronigativity_ev 4.4885

PM7_Back_Donation_Energy_ev -1.017625

PM7_Electrophilicity_ev 2.4747122282274905

OPENEYE_Name (~{Z})-1,2-dihydroxy-5-methylsulfanyl-pent-1-en-3-one

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

Canonical_SMILES CSCCC(=O)/C(=C/O)/O

InChI 1/C6H10O3S/c1-10-3-2-5(8)6(9)4-7/h4,7,9H,2-3H2,1H3

InChI_3D 1S/C6H10O3S/c1-10-3-2-5(8)6(9)4-7/h4,7,9H,2-3H2,1H3/b6-4-

AuxInfo 1/0/N:4,5,6,1,3,2,8,7,9,10/rA:20nCCCCCCOOOSHHHHHHHHHH/rB:w1;s2;;s3;s5;d3;s1;s2;s4s6;s1;s4;s4;s4;s5;s5;s6;s6;s8;s9;/rC:;-.5,-.866,0;0,-1.7321,0;4,-1.7321,0;1,-1.7321,0;2,-1.7321,0;-.5,-2.5981,0;-.5,.866,0;-1.5,-.866,0;3,-1.7321,0;.5,0,0;4,-1.2321,0;4,-2.2321,0;4.5,-1.7321,0;1,-1.2321,0;1,-2.2321,0;2,-1.2321,0;2,-2.2321,0;-.25,1.299,0;-1.75,-1.299,0;

Duplicates ChEBI49252

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49252.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49252.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49252.sdf

Formula	C₆H₁₀O₃S
MW	162.2
InChIKey	CILXJJLQPTUUSS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.38
logP	1.266
PSA	82.83
MR	41.4166
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.63998
PM7_Total_Energy_ev	-1934.13672
PM7_Electronic_Energy_ev	-8833.17991
PM7_Dipole_Debye	3.25469
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.559
PM7_LUMO_Energy_ev	-0.418
PM7_COSMO_Area_square_ang	194.96
PM7_COSMO_Volue_cubic_ang	192.63
PM7_Electron_Affinity_ev	0.418
PM7_Ionization_Energy_ev	8.559
PM7_Energy_Gap_ev	8.141
PM7_Global_Hardness_ev	4.0705
PM7_Global_Softness_ev	0.24567006510256725
PM7_Chemical_Potential_ev	-4.4885
PM7_Electronigativity_ev	4.4885
PM7_Back_Donation_Energy_ev	-1.017625
PM7_Electrophilicity_ev	2.4747122282274905
OPENEYE_Name	(~{Z})-1,2-dihydroxy-5-methylsulfanyl-pent-1-en-3-one
SMILES	C(=C(C(=O)CCSC)O)O
Canonical_SMILES	CSCCC(=O)/C(=C/O)/O
InChI	1/C6H10O3S/c1-10-3-2-5(8)6(9)4-7/h4,7,9H,2-3H2,1H3
InChI_3D	1S/C6H10O3S/c1-10-3-2-5(8)6(9)4-7/h4,7,9H,2-3H2,1H3/b6-4-
AuxInfo	1/0/N:4,5,6,1,3,2,8,7,9,10/rA:20nCCCCCCOOOSHHHHHHHHHH/rB:w1;s2;;s3;s5;d3;s1;s2;s4s6;s1;s4;s4;s4;s5;s5;s6;s6;s8;s9;/rC:;-.5,-.866,0;0,-1.7321,0;4,-1.7321,0;1,-1.7321,0;2,-1.7321,0;-.5,-2.5981,0;-.5,.866,0;-1.5,-.866,0;3,-1.7321,0;.5,0,0;4,-1.2321,0;4,-2.2321,0;4.5,-1.7321,0;1,-1.2321,0;1,-2.2321,0;2,-1.2321,0;2,-2.2321,0;-.25,1.299,0;-1.75,-1.299,0;
Duplicates	ChEBI49252
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49252.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49252.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49252.sdf