CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27859 (7876)

Formula C₆H₁₃O₇PS

MW 260.2

InChIKey JTFITTQBRJDSTL-XMBMESGPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.49

logP -1.0946

PSA 151.56

MR 51.9137

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -361.54025

PM7_Total_Energy_ev -3334.79051

PM7_Electronic_Energy_ev -18486.54343

PM7_Dipole_Debye 3.64211

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.438

PM7_LUMO_Energy_ev -0.841

PM7_COSMO_Area_square_ang 248

PM7_COSMO_Volue_cubic_ang 263.96

PM7_Electron_Affinity_ev 0.841

PM7_Ionization_Energy_ev 8.438

PM7_Energy_Gap_ev 7.597

PM7_Global_Hardness_ev 3.7985

PM7_Global_Softness_ev 0.2632618138738976

PM7_Chemical_Potential_ev -4.6395

PM7_Electronigativity_ev 4.6395

PM7_Back_Donation_Energy_ev -0.949625

PM7_Electrophilicity_ev 2.833350039489272

OPENEYE_Name [(2~{R},3~{R},4~{S},5~{S})-3,4-dihydroxy-5-(methylsulfanylmethyl)tetrahydrofuran-2-yl] dihydrogen phosphate

SMILES C1(C(C(OC1CSC)OP(=O)(O)O)O)O

Canonical_SMILES CSC[C@H]1O[C@@H]([C@@H]([C@@H]1O)O)OP(=O)(O)O

InChI 1/C6H13O7PS/c1-15-2-3-4(7)5(8)6(12-3)13-14(9,10)11/h3-8H,2H2,1H3,(H2,9,10,11)/f/h9-10H

InChI_3D 1S/C6H13O7PS/c1-15-2-3-4(7)5(8)6(12-3)13-14(9,10)11/h3-8H,2H2,1H3,(H2,9,10,11)/t3-,4-,5-,6-/m1/s1

AuxInfo 1/1/N:5,6,3,1,2,4,9,10,7,11,12,8,13,14,15/E:(9,10,11)/F:5,6,3,1,2,4,9,10,11,12,7,8,13,14,15/E:(9,10)/rA:28cCCCCCCOOOOOOOPSHHHHHHHHHHHHH/rB:s1;s1;s2;;s3;;s3s4;s1;s2;;;s4;d7s11s12s13;s5s6;s1;s2;s3;s4;s5;s5;s5;s6;s6;s9;s10;s11;s12;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.8102,3.5477,0;-.8077,1.8171,0;2.8161,3.5483,0;.5008,1.5426,0;.1814,-1.7406,0;2.7127,-.3666,0;3.1806,2.1819,0;1.4497,3.1837,0;1.8142,1.8173,0;2.3151,2.6828,0;-1.309,2.6824,0;-.4893,-.1031,0;.9488,-.4972,0;-.7634,.7487,0;1.7697,.7476,0;-1.3775,3.7984,0;-2.2429,3.2971,0;-2.0608,3.9804,0;-.3751,2.0677,0;-1.2404,1.5665,0;-.2234,-2.0341,0;2.8664,-.8424,0;3.6139,2.4314,0;1.0164,2.9342,0;

Duplicates ChEBI27859;ChEBI165241_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27859.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27859.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27859.sdf

Formula	C₆H₁₃O₇PS
MW	260.2
InChIKey	JTFITTQBRJDSTL-XMBMESGPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.49
logP	-1.0946
PSA	151.56
MR	51.9137
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-361.54025
PM7_Total_Energy_ev	-3334.79051
PM7_Electronic_Energy_ev	-18486.54343
PM7_Dipole_Debye	3.64211
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.438
PM7_LUMO_Energy_ev	-0.841
PM7_COSMO_Area_square_ang	248
PM7_COSMO_Volue_cubic_ang	263.96
PM7_Electron_Affinity_ev	0.841
PM7_Ionization_Energy_ev	8.438
PM7_Energy_Gap_ev	7.597
PM7_Global_Hardness_ev	3.7985
PM7_Global_Softness_ev	0.2632618138738976
PM7_Chemical_Potential_ev	-4.6395
PM7_Electronigativity_ev	4.6395
PM7_Back_Donation_Energy_ev	-0.949625
PM7_Electrophilicity_ev	2.833350039489272
OPENEYE_Name	[(2~{R},3~{R},4~{S},5~{S})-3,4-dihydroxy-5-(methylsulfanylmethyl)tetrahydrofuran-2-yl] dihydrogen phosphate
SMILES	C1(C(C(OC1CSC)OP(=O)(O)O)O)O
Canonical_SMILES	CSC[C@H]1O[C@@H]([C@@H]([C@@H]1O)O)OP(=O)(O)O
InChI	1/C6H13O7PS/c1-15-2-3-4(7)5(8)6(12-3)13-14(9,10)11/h3-8H,2H2,1H3,(H2,9,10,11)/f/h9-10H
InChI_3D	1S/C6H13O7PS/c1-15-2-3-4(7)5(8)6(12-3)13-14(9,10)11/h3-8H,2H2,1H3,(H2,9,10,11)/t3-,4-,5-,6-/m1/s1
AuxInfo	1/1/N:5,6,3,1,2,4,9,10,7,11,12,8,13,14,15/E:(9,10,11)/F:5,6,3,1,2,4,9,10,11,12,7,8,13,14,15/E:(9,10)/rA:28cCCCCCCOOOOOOOPSHHHHHHHHHHHHH/rB:s1;s1;s2;;s3;;s3s4;s1;s2;;;s4;d7s11s12s13;s5s6;s1;s2;s3;s4;s5;s5;s5;s6;s6;s9;s10;s11;s12;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.8102,3.5477,0;-.8077,1.8171,0;2.8161,3.5483,0;.5008,1.5426,0;.1814,-1.7406,0;2.7127,-.3666,0;3.1806,2.1819,0;1.4497,3.1837,0;1.8142,1.8173,0;2.3151,2.6828,0;-1.309,2.6824,0;-.4893,-.1031,0;.9488,-.4972,0;-.7634,.7487,0;1.7697,.7476,0;-1.3775,3.7984,0;-2.2429,3.2971,0;-2.0608,3.9804,0;-.3751,2.0677,0;-1.2404,1.5665,0;-.2234,-2.0341,0;2.8664,-.8424,0;3.6139,2.4314,0;1.0164,2.9342,0;
Duplicates	ChEBI27859;ChEBI165241_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27859.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27859.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27859.sdf