CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28096 (8021)

Formula C₆H₁₃O₇PS

MW 260.2

InChIKey CNSJRYUMVMWNMC-PZWAIHAUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.02

logP -1.2504

PSA 159.4

MR 53.1427

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -366.01143

PM7_Total_Energy_ev -3334.97688

PM7_Electronic_Energy_ev -18243.52394

PM7_Dipole_Debye 3.39537

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.155

PM7_LUMO_Energy_ev -0.475

PM7_COSMO_Area_square_ang 248.75

PM7_COSMO_Volue_cubic_ang 267.54

PM7_Electron_Affinity_ev 0.475

PM7_Ionization_Energy_ev 9.155

PM7_Energy_Gap_ev 8.68

PM7_Global_Hardness_ev 4.34

PM7_Global_Softness_ev 0.2304147465437788

PM7_Chemical_Potential_ev -4.815

PM7_Electronigativity_ev 4.815

PM7_Back_Donation_Energy_ev -1.085

PM7_Electrophilicity_ev 2.67099366359447

OPENEYE_Name [(3~{R},4~{S})-3,4-dihydroxy-5-methylsulfanyl-2-oxo-pentyl] dihydrogen phosphate

SMILES C(=O)(COP(=O)(O)O)C(C(CSC)O)O

Canonical_SMILES CSC[C@H]([C@H](C(=O)COP(=O)(O)O)O)O

InChI 1/C6H13O7PS/c1-15-3-5(8)6(9)4(7)2-13-14(10,11)12/h5-6,8-9H,2-3H2,1H3,(H2,10,11,12)/f/h10-11H

InChI_3D 1S/C6H13O7PS/c1-15-3-5(8)6(9)4(7)2-13-14(10,11)12/h5-6,8-9H,2-3H2,1H3,(H2,10,11,12)/t5-,6+/m1/s1

AuxInfo 1/1/N:2,3,4,1,6,5,7,10,9,8,11,12,13,14,15/E:(10,11,12)/F:2,3,4,1,6,5,7,10,9,11,12,8,13,14,15/E:(10,11)/rA:28cCCCCCCOOOOOOOPSHHHHHHHHHHHHH/rB:;s1;;s1;s4s5;d1;;s5;s6;;;s3;d8s11s12s13;s2s4;s2;s2;s2;s3;s3;s4;s4;s5;s6;s9;s10;s11;s12;/rC:;-2.5,4.3301,0;-.5,-.866,0;-1.5,2.5981,0;-.5,.866,0;-1,1.7321,0;1,0,0;-2,-3.4641,0;-1.366,.366,0;-.134,2.2321,0;-2.366,-2.0981,0;-.634,-3.0981,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,3.4641,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;-.067,-1.116,0;-.933,-.616,0;-1.933,2.3481,0;-1.067,2.8481,0;-.067,1.116,0;-1.433,1.4821,0;-1.799,.616,0;-.134,2.7321,0;-2.799,-2.3481,0;-.201,-2.8481,0;

Duplicates ChEBI28096

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28096.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28096.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28096.sdf

Formula	C₆H₁₃O₇PS
MW	260.2
InChIKey	CNSJRYUMVMWNMC-PZWAIHAUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.02
logP	-1.2504
PSA	159.4
MR	53.1427
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-366.01143
PM7_Total_Energy_ev	-3334.97688
PM7_Electronic_Energy_ev	-18243.52394
PM7_Dipole_Debye	3.39537
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.155
PM7_LUMO_Energy_ev	-0.475
PM7_COSMO_Area_square_ang	248.75
PM7_COSMO_Volue_cubic_ang	267.54
PM7_Electron_Affinity_ev	0.475
PM7_Ionization_Energy_ev	9.155
PM7_Energy_Gap_ev	8.68
PM7_Global_Hardness_ev	4.34
PM7_Global_Softness_ev	0.2304147465437788
PM7_Chemical_Potential_ev	-4.815
PM7_Electronigativity_ev	4.815
PM7_Back_Donation_Energy_ev	-1.085
PM7_Electrophilicity_ev	2.67099366359447
OPENEYE_Name	[(3~{R},4~{S})-3,4-dihydroxy-5-methylsulfanyl-2-oxo-pentyl] dihydrogen phosphate
SMILES	C(=O)(COP(=O)(O)O)C(C(CSC)O)O
Canonical_SMILES	CSC[C@H]([C@H](C(=O)COP(=O)(O)O)O)O
InChI	1/C6H13O7PS/c1-15-3-5(8)6(9)4(7)2-13-14(10,11)12/h5-6,8-9H,2-3H2,1H3,(H2,10,11,12)/f/h10-11H
InChI_3D	1S/C6H13O7PS/c1-15-3-5(8)6(9)4(7)2-13-14(10,11)12/h5-6,8-9H,2-3H2,1H3,(H2,10,11,12)/t5-,6+/m1/s1
AuxInfo	1/1/N:2,3,4,1,6,5,7,10,9,8,11,12,13,14,15/E:(10,11,12)/F:2,3,4,1,6,5,7,10,9,11,12,8,13,14,15/E:(10,11)/rA:28cCCCCCCOOOOOOOPSHHHHHHHHHHHHH/rB:;s1;;s1;s4s5;d1;;s5;s6;;;s3;d8s11s12s13;s2s4;s2;s2;s2;s3;s3;s4;s4;s5;s6;s9;s10;s11;s12;/rC:;-2.5,4.3301,0;-.5,-.866,0;-1.5,2.5981,0;-.5,.866,0;-1,1.7321,0;1,0,0;-2,-3.4641,0;-1.366,.366,0;-.134,2.2321,0;-2.366,-2.0981,0;-.634,-3.0981,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,3.4641,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;-.067,-1.116,0;-.933,-.616,0;-1.933,2.3481,0;-1.067,2.8481,0;-.067,1.116,0;-1.433,1.4821,0;-1.799,.616,0;-.134,2.7321,0;-2.799,-2.3481,0;-.201,-2.8481,0;
Duplicates	ChEBI28096
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28096.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28096.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28096.sdf