CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50260 (14367)

Formula C₆H₁₀O₃S

MW 162.2

InChIKey MPJMAJLPWRBNBU-FZOZFQFYNA-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 5

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.1

logP 0.7833

PSA 79.67

MR 40.5188

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.09583

PM7_Total_Energy_ev -1934.82383

PM7_Electronic_Energy_ev -8762.62629

PM7_Dipole_Debye 1.68177

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.67

PM7_LUMO_Energy_ev -0.87

PM7_COSMO_Area_square_ang 196.22

PM7_COSMO_Volue_cubic_ang 194.06

PM7_Electron_Affinity_ev 0.87

PM7_Ionization_Energy_ev 8.67

PM7_Energy_Gap_ev 7.8

PM7_Global_Hardness_ev 3.9

PM7_Global_Softness_ev 0.2564102564102564

PM7_Chemical_Potential_ev -4.77

PM7_Electronigativity_ev 4.77

PM7_Back_Donation_Energy_ev -0.975

PM7_Electrophilicity_ev 2.9170384615384615

OPENEYE_Name 5-methylsulfanyl-2-oxo-pentanoic acid

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

Canonical_SMILES CSCCCC(=O)C(=O)O

InChI 1/C6H10O3S/c1-10-4-2-3-5(7)6(8)9/h2-4H2,1H3,(H,8,9)/f/h8H

InChI_3D 1S/C6H10O3S/c1-10-4-2-3-5(7)6(8)9/h2-4H2,1H3,(H,8,9)

AuxInfo 1/1/N:3,5,4,6,1,2,7,8,9,10/E:(8,9)/F:3,5,4,6,1,2,7,9,8,10/rA:20nCCCCCCOOOSHHHHHHHHHH/rB:s1;;s1;s4;s5;d1;d2;s2;s3s6;s3;s3;s3;s4;s4;s5;s5;s6;s6;s9;/rC:;-.5,-.866,0;-2.5,4.3301,0;-.5,.866,0;-1,1.7321,0;-1.5,2.5981,0;1,0,0;-1.5,-.866,0;0,-1.7321,0;-2,3.4641,0;-2.067,4.5801,0;-2.933,4.0801,0;-2.75,4.7631,0;-.933,.616,0;-.067,1.116,0;-1.433,1.4821,0;-.567,1.9821,0;-1.933,2.3481,0;-1.067,2.8481,0;-.25,-2.1651,0;

Duplicates ChEBI50260

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50260.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50260.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50260.sdf

Formula	C₆H₁₀O₃S
MW	162.2
InChIKey	MPJMAJLPWRBNBU-FZOZFQFYNA-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	5
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.1
logP	0.7833
PSA	79.67
MR	40.5188
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.09583
PM7_Total_Energy_ev	-1934.82383
PM7_Electronic_Energy_ev	-8762.62629
PM7_Dipole_Debye	1.68177
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.67
PM7_LUMO_Energy_ev	-0.87
PM7_COSMO_Area_square_ang	196.22
PM7_COSMO_Volue_cubic_ang	194.06
PM7_Electron_Affinity_ev	0.87
PM7_Ionization_Energy_ev	8.67
PM7_Energy_Gap_ev	7.8
PM7_Global_Hardness_ev	3.9
PM7_Global_Softness_ev	0.2564102564102564
PM7_Chemical_Potential_ev	-4.77
PM7_Electronigativity_ev	4.77
PM7_Back_Donation_Energy_ev	-0.975
PM7_Electrophilicity_ev	2.9170384615384615
OPENEYE_Name	5-methylsulfanyl-2-oxo-pentanoic acid
SMILES	C(=O)(C(=O)O)CCCSC
Canonical_SMILES	CSCCCC(=O)C(=O)O
InChI	1/C6H10O3S/c1-10-4-2-3-5(7)6(8)9/h2-4H2,1H3,(H,8,9)/f/h8H
InChI_3D	1S/C6H10O3S/c1-10-4-2-3-5(7)6(8)9/h2-4H2,1H3,(H,8,9)
AuxInfo	1/1/N:3,5,4,6,1,2,7,8,9,10/E:(8,9)/F:3,5,4,6,1,2,7,9,8,10/rA:20nCCCCCCOOOSHHHHHHHHHH/rB:s1;;s1;s4;s5;d1;d2;s2;s3s6;s3;s3;s3;s4;s4;s5;s5;s6;s6;s9;/rC:;-.5,-.866,0;-2.5,4.3301,0;-.5,.866,0;-1,1.7321,0;-1.5,2.5981,0;1,0,0;-1.5,-.866,0;0,-1.7321,0;-2,3.4641,0;-2.067,4.5801,0;-2.933,4.0801,0;-2.75,4.7631,0;-.933,.616,0;-.067,1.116,0;-1.433,1.4821,0;-.567,1.9821,0;-1.933,2.3481,0;-1.067,2.8481,0;-.25,-2.1651,0;
Duplicates	ChEBI50260
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50260.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50260.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50260.sdf