CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50604_t1 (14451)

Formula C₆H₉O₆PS

MW 240.17

InChIKey YIEMFVNCENFBSD-YUGBRUJTNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 25

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.4

logP 0.8173

PSA 139.17

MR 51.9169

ABS 0.56

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -297.12471

PM7_Total_Energy_ev -2985.22691

PM7_Electronic_Energy_ev -14463.45762

PM7_Dipole_Debye 20.46513

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.633

PM7_LUMO_Energy_ev 4.249

PM7_COSMO_Area_square_ang 243.3

PM7_COSMO_Volue_cubic_ang 250.48

PM7_Electron_Affinity_ev -4.249

PM7_Ionization_Energy_ev 0.633

PM7_Energy_Gap_ev 4.882

PM7_Global_Hardness_ev 2.441

PM7_Global_Softness_ev 0.40966816878328555

PM7_Chemical_Potential_ev 1.808

PM7_Electronigativity_ev -1.808

PM7_Back_Donation_Energy_ev -0.61025

PM7_Electrophilicity_ev 0.669574764440803

OPENEYE_Name [(~{Z})-2-hydroxy-5-methylsulfanyl-3-oxo-pent-1-enyl] phosphate

SMILES C(=O)(C(=COP(=O)([O-])[O-])O)CCSC

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

InChI 1/C6H11O6PS/c1-14-3-2-5(7)6(8)4-12-13(9,10)11/h4,8H,2-3H2,1H3,(H2,9,10,11)/p-2/fC6H9O6PS/q-2

InChI_3D 1S/C6H11O6PS/c1-14-3-2-5(7)6(8)4-12-13(9,10)11/h4,8H,2-3H2,1H3,(H2,9,10,11)/b6-4-

AuxInfo 1/1/N:3,4,6,5,1,2,7,8,9,10,11,12,13,14/E:(9,10,11)/F:m/E:m/rA:23nCCCCCCOOOO-O-OPSHHHHHHHHH/rB:s1;;s1;w2;s4;d1;s2;;;;s5;d9s10s11s12;s3s6;s3;s3;s3;s4;s4;s5;s6;s6;s8;/rC:;-.5,-.866,0;-2,3.4641,0;-.5,.866,0;-1.5,-.866,0;-1,1.7321,0;1,0,0;0,-1.7321,0;-4,-1.732,0;-3,-.7321,0;-3,-2.732,0;-2,-1.7321,0;-3,-1.7321,0;-1.5,2.5981,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-.067,1.116,0;-.933,.616,0;-1.75,-.433,0;-.567,1.9821,0;-1.433,1.4821,0;-.25,-2.1651,0;

Duplicates ChEBI50604_t1;ChEBI58828_t1;ChEBI59505

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50604_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50604_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50604_t1.sdf

Formula	C₆H₉O₆PS
MW	240.17
InChIKey	YIEMFVNCENFBSD-YUGBRUJTNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	25
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.4
logP	0.8173
PSA	139.17
MR	51.9169
ABS	0.56
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-297.12471
PM7_Total_Energy_ev	-2985.22691
PM7_Electronic_Energy_ev	-14463.45762
PM7_Dipole_Debye	20.46513
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.633
PM7_LUMO_Energy_ev	4.249
PM7_COSMO_Area_square_ang	243.3
PM7_COSMO_Volue_cubic_ang	250.48
PM7_Electron_Affinity_ev	-4.249
PM7_Ionization_Energy_ev	0.633
PM7_Energy_Gap_ev	4.882
PM7_Global_Hardness_ev	2.441
PM7_Global_Softness_ev	0.40966816878328555
PM7_Chemical_Potential_ev	1.808
PM7_Electronigativity_ev	-1.808
PM7_Back_Donation_Energy_ev	-0.61025
PM7_Electrophilicity_ev	0.669574764440803
OPENEYE_Name	[(~{Z})-2-hydroxy-5-methylsulfanyl-3-oxo-pent-1-enyl] phosphate
SMILES	C(=O)(C(=COP(=O)([O-])[O-])O)CCSC
Canonical_SMILES	CSCCC(=O)/C(=C/OP(=O)(O)O)/O
InChI	1/C6H11O6PS/c1-14-3-2-5(7)6(8)4-12-13(9,10)11/h4,8H,2-3H2,1H3,(H2,9,10,11)/p-2/fC6H9O6PS/q-2
InChI_3D	1S/C6H11O6PS/c1-14-3-2-5(7)6(8)4-12-13(9,10)11/h4,8H,2-3H2,1H3,(H2,9,10,11)/b6-4-
AuxInfo	1/1/N:3,4,6,5,1,2,7,8,9,10,11,12,13,14/E:(9,10,11)/F:m/E:m/rA:23nCCCCCCOOOO-O-OPSHHHHHHHHH/rB:s1;;s1;w2;s4;d1;s2;;;;s5;d9s10s11s12;s3s6;s3;s3;s3;s4;s4;s5;s6;s6;s8;/rC:;-.5,-.866,0;-2,3.4641,0;-.5,.866,0;-1.5,-.866,0;-1,1.7321,0;1,0,0;0,-1.7321,0;-4,-1.732,0;-3,-.7321,0;-3,-2.732,0;-2,-1.7321,0;-3,-1.7321,0;-1.5,2.5981,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-.067,1.116,0;-.933,.616,0;-1.75,-.433,0;-.567,1.9821,0;-1.433,1.4821,0;-.25,-2.1651,0;
Duplicates	ChEBI50604_t1;ChEBI58828_t1;ChEBI59505
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50604_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50604_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50604_t1.sdf