CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50604_t0 (14450)

Formula C₆H₁₁O₆PS

MW 242.18

InChIKey HKEAOVFNWRDVAJ-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 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.21

logP -0.013

PSA 136.01

MR 51.0191

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -310.01689

PM7_Total_Energy_ev -3012.45819

PM7_Electronic_Energy_ev -15203.1126

PM7_Dipole_Debye 2.33777

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.778

PM7_LUMO_Energy_ev -1.12

PM7_COSMO_Area_square_ang 243.71

PM7_COSMO_Volue_cubic_ang 252.55

PM7_Electron_Affinity_ev 1.12

PM7_Ionization_Energy_ev 8.778

PM7_Energy_Gap_ev 7.658

PM7_Global_Hardness_ev 3.829

PM7_Global_Softness_ev 0.26116479498563594

PM7_Chemical_Potential_ev -4.949

PM7_Electronigativity_ev 4.949

PM7_Back_Donation_Energy_ev -0.95725

PM7_Electrophilicity_ev 3.1983025594149908

OPENEYE_Name (5-methylsulfanyl-2,3-dioxo-pentyl) dihydrogen phosphate

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

Canonical_SMILES CSCCC(=O)C(=O)COP(=O)(O)O

InChI 1/C6H11O6PS/c1-14-3-2-5(7)6(8)4-12-13(9,10)11/h2-4H2,1H3,(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/h2-4H2,1H3,(H2,9,10,11)

AuxInfo 1/1/N:3,4,6,5,1,2,7,8,9,10,11,12,13,14/E:(9,10,11)/F:3,4,6,5,1,2,7,8,10,11,9,12,13,14/E:(9,10)/rA:25nCCCCCCOOOOOOPSHHHHHHHHHHH/rB:s1;;s1;s2;s4;d1;d2;;;;s5;d9s10s11s12;s3s6;s3;s3;s3;s4;s4;s5;s5;s6;s6;s10;s11;/rC:;-.5,-.866,0;-2,3.4641,0;-.5,.866,0;0,-1.7321,0;-1,1.7321,0;1,0,0;-1.5,-.866,0;1.5,-4.3301,0;.134,-3.9641,0;1.866,-2.9641,0;.5,-2.5981,0;1,-3.4641,0;-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;.433,-1.4821,0;-.433,-1.9821,0;-.567,1.9821,0;-1.433,1.4821,0;.134,-4.4641,0;1.866,-2.4641,0;

Duplicates ChEBI50604_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50604_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50604_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50604_t0.sdf

Formula	C₆H₁₁O₆PS
MW	242.18
InChIKey	HKEAOVFNWRDVAJ-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	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.21
logP	-0.013
PSA	136.01
MR	51.0191
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-310.01689
PM7_Total_Energy_ev	-3012.45819
PM7_Electronic_Energy_ev	-15203.1126
PM7_Dipole_Debye	2.33777
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.778
PM7_LUMO_Energy_ev	-1.12
PM7_COSMO_Area_square_ang	243.71
PM7_COSMO_Volue_cubic_ang	252.55
PM7_Electron_Affinity_ev	1.12
PM7_Ionization_Energy_ev	8.778
PM7_Energy_Gap_ev	7.658
PM7_Global_Hardness_ev	3.829
PM7_Global_Softness_ev	0.26116479498563594
PM7_Chemical_Potential_ev	-4.949
PM7_Electronigativity_ev	4.949
PM7_Back_Donation_Energy_ev	-0.95725
PM7_Electrophilicity_ev	3.1983025594149908
OPENEYE_Name	(5-methylsulfanyl-2,3-dioxo-pentyl) dihydrogen phosphate
SMILES	C(=O)(C(=O)COP(=O)(O)O)CCSC
Canonical_SMILES	CSCCC(=O)C(=O)COP(=O)(O)O
InChI	1/C6H11O6PS/c1-14-3-2-5(7)6(8)4-12-13(9,10)11/h2-4H2,1H3,(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/h2-4H2,1H3,(H2,9,10,11)
AuxInfo	1/1/N:3,4,6,5,1,2,7,8,9,10,11,12,13,14/E:(9,10,11)/F:3,4,6,5,1,2,7,8,10,11,9,12,13,14/E:(9,10)/rA:25nCCCCCCOOOOOOPSHHHHHHHHHHH/rB:s1;;s1;s2;s4;d1;d2;;;;s5;d9s10s11s12;s3s6;s3;s3;s3;s4;s4;s5;s5;s6;s6;s10;s11;/rC:;-.5,-.866,0;-2,3.4641,0;-.5,.866,0;0,-1.7321,0;-1,1.7321,0;1,0,0;-1.5,-.866,0;1.5,-4.3301,0;.134,-3.9641,0;1.866,-2.9641,0;.5,-2.5981,0;1,-3.4641,0;-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;.433,-1.4821,0;-.433,-1.9821,0;-.567,1.9821,0;-1.433,1.4821,0;.134,-4.4641,0;1.866,-2.4641,0;
Duplicates	ChEBI50604_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50604_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50604_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50604_t0.sdf