CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50605 (14452)

Formula C₆H₁₁O₆PS

MW 242.18

InChIKey YIEMFVNCENFBSD-XMBMESGPNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.07

logP 0.8173

PSA 139.17

MR 51.9169

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -302.70002

PM7_Total_Energy_ev -3012.12962

PM7_Electronic_Energy_ev -14737.89583

PM7_Dipole_Debye 4.8636

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.515

PM7_LUMO_Energy_ev -1.435

PM7_COSMO_Area_square_ang 253.51

PM7_COSMO_Volue_cubic_ang 255.78

PM7_Electron_Affinity_ev 1.435

PM7_Ionization_Energy_ev 8.515

PM7_Energy_Gap_ev 7.08

PM7_Global_Hardness_ev 3.54

PM7_Global_Softness_ev 0.2824858757062147

PM7_Chemical_Potential_ev -4.975

PM7_Electronigativity_ev 4.975

PM7_Back_Donation_Energy_ev -0.885

PM7_Electrophilicity_ev 3.495850988700565

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

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

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)/f/h9-10H

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:4,5,6,1,3,2,7,9,8,10,11,12,13,14/E:(9,10,11)/F:4,5,6,1,3,2,7,9,10,11,8,12,13,14/E:(9,10)/rA:25nCCCCCCOOOOOOPSHHHHHHHHHHH/rB:w1;s2;;s3;s5;d3;;s2;;;s1;d8s10s11s12;s4s6;s1;s4;s4;s4;s5;s5;s6;s6;s9;s10;s11;/rC:;-.5,-.866,0;0,-1.7321,0;4,-1.7321,0;1,-1.7321,0;2,-1.7321,0;-.5,-2.5981,0;.5,2.5981,0;-1.5,-.866,0;.866,1.2321,0;-.866,2.2321,0;-.5,.866,0;0,1.7321,0;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;-1.75,-1.299,0;1.299,1.4821,0;-1.299,1.9821,0;

Duplicates ChEBI50605

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50605.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50605.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50605.sdf

Formula	C₆H₁₁O₆PS
MW	242.18
InChIKey	YIEMFVNCENFBSD-XMBMESGPNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.07
logP	0.8173
PSA	139.17
MR	51.9169
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-302.70002
PM7_Total_Energy_ev	-3012.12962
PM7_Electronic_Energy_ev	-14737.89583
PM7_Dipole_Debye	4.8636
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.515
PM7_LUMO_Energy_ev	-1.435
PM7_COSMO_Area_square_ang	253.51
PM7_COSMO_Volue_cubic_ang	255.78
PM7_Electron_Affinity_ev	1.435
PM7_Ionization_Energy_ev	8.515
PM7_Energy_Gap_ev	7.08
PM7_Global_Hardness_ev	3.54
PM7_Global_Softness_ev	0.2824858757062147
PM7_Chemical_Potential_ev	-4.975
PM7_Electronigativity_ev	4.975
PM7_Back_Donation_Energy_ev	-0.885
PM7_Electrophilicity_ev	3.495850988700565
OPENEYE_Name	[(~{Z})-2-hydroxy-5-methylsulfanyl-3-oxo-pent-1-enyl] dihydrogen phosphate
SMILES	C(=C(C(=O)CCSC)O)OP(=O)(O)O
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)/f/h9-10H
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:4,5,6,1,3,2,7,9,8,10,11,12,13,14/E:(9,10,11)/F:4,5,6,1,3,2,7,9,10,11,8,12,13,14/E:(9,10)/rA:25nCCCCCCOOOOOOPSHHHHHHHHHHH/rB:w1;s2;;s3;s5;d3;;s2;;;s1;d8s10s11s12;s4s6;s1;s4;s4;s4;s5;s5;s6;s6;s9;s10;s11;/rC:;-.5,-.866,0;0,-1.7321,0;4,-1.7321,0;1,-1.7321,0;2,-1.7321,0;-.5,-2.5981,0;.5,2.5981,0;-1.5,-.866,0;.866,1.2321,0;-.866,2.2321,0;-.5,.866,0;0,1.7321,0;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;-1.75,-1.299,0;1.299,1.4821,0;-1.299,1.9821,0;
Duplicates	ChEBI50605
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50605.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50605.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50605.sdf