CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6178_s0 (2721)

Formula C₅H₁₀O₅

MW 150.13

InChIKey HMFHBZSHGGEWLO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 5

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.06

logP -2.5823

PSA 90.15

MR 29.7672

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -215.04198

PM7_Total_Energy_ev -2225.55773

PM7_Electronic_Energy_ev -10712.76083

PM7_Dipole_Debye 2.14258

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.447

PM7_LUMO_Energy_ev 1.27

PM7_COSMO_Area_square_ang 163.04

PM7_COSMO_Volue_cubic_ang 164

PM7_Electron_Affinity_ev -1.27

PM7_Ionization_Energy_ev 10.447

PM7_Energy_Gap_ev 11.717

PM7_Global_Hardness_ev 5.8585

PM7_Global_Softness_ev 0.17069215669539983

PM7_Chemical_Potential_ev -4.5885

PM7_Electronigativity_ev 4.5885

PM7_Back_Donation_Energy_ev -1.464625

PM7_Electrophilicity_ev 1.7969046897670051

OPENEYE_Name (2~{S},3~{R},4~{R},5~{S})-5-(hydroxymethyl)tetrahydrofuran-2,3,4-triol

SMILES C1(C(C(OC1CO)O)O)O

Canonical_SMILES OC[C@@H]1O[C@@H]([C@@H]([C@H]1O)O)O

InChI 1/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2

InChI_3D 1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4+,5-/m0/s1

AuxInfo 1/0/N:5,3,1,2,4,10,7,8,9,6/rA:20cCCCCCOOOOOHHHHHHHHHH/rB:s1;s1;s2;s3;s3s4;s1;s2;s4;s5;s1;s2;s3;s4;s5;s5;s7;s8;s9;s10;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.1837,2.4661,0;.5008,1.5426,0;.1814,-1.7406,0;2.7127,-.3666,0;1.8142,1.8173,0;-1.6849,3.3314,0;-.4893,-.1031,0;.9488,-.4972,0;-.7634,.7487,0;1.7697,.7476,0;-1.6163,2.2155,0;-.751,2.7167,0;-.2234,-2.0341,0;2.8664,-.8424,0;1.5647,2.2506,0;-2.1849,3.3307,0;

Duplicates ChEBI6178_s0;ChEBI28272;ChEBI28772;ChEBI46432;ChEBI47000_s0;ChEBI47002;ChEBI47004;ChEBI47005;ChEBI79054_s0;ChEBI79055;ChEBI111514_s0;ChEBI145590;ChEBI146758_s0;ChEBI146821;ChEBI149529_s0;ChEBI150178_s0;ChEBI150290;ChEBI151400;ChEBI152825;ChEBI152854;ChEBI153065_s0;ChEBI153151;ChEBI156663

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6178_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6178_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6178_s0.sdf

Formula	C₅H₁₀O₅
MW	150.13
InChIKey	HMFHBZSHGGEWLO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	5
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.06
logP	-2.5823
PSA	90.15
MR	29.7672
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-215.04198
PM7_Total_Energy_ev	-2225.55773
PM7_Electronic_Energy_ev	-10712.76083
PM7_Dipole_Debye	2.14258
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.447
PM7_LUMO_Energy_ev	1.27
PM7_COSMO_Area_square_ang	163.04
PM7_COSMO_Volue_cubic_ang	164
PM7_Electron_Affinity_ev	-1.27
PM7_Ionization_Energy_ev	10.447
PM7_Energy_Gap_ev	11.717
PM7_Global_Hardness_ev	5.8585
PM7_Global_Softness_ev	0.17069215669539983
PM7_Chemical_Potential_ev	-4.5885
PM7_Electronigativity_ev	4.5885
PM7_Back_Donation_Energy_ev	-1.464625
PM7_Electrophilicity_ev	1.7969046897670051
OPENEYE_Name	(2~{S},3~{R},4~{R},5~{S})-5-(hydroxymethyl)tetrahydrofuran-2,3,4-triol
SMILES	C1(C(C(OC1CO)O)O)O
Canonical_SMILES	OC[C@@H]1O[C@@H]([C@@H]([C@H]1O)O)O
InChI	1/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2
InChI_3D	1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4+,5-/m0/s1
AuxInfo	1/0/N:5,3,1,2,4,10,7,8,9,6/rA:20cCCCCCOOOOOHHHHHHHHHH/rB:s1;s1;s2;s3;s3s4;s1;s2;s4;s5;s1;s2;s3;s4;s5;s5;s7;s8;s9;s10;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.1837,2.4661,0;.5008,1.5426,0;.1814,-1.7406,0;2.7127,-.3666,0;1.8142,1.8173,0;-1.6849,3.3314,0;-.4893,-.1031,0;.9488,-.4972,0;-.7634,.7487,0;1.7697,.7476,0;-1.6163,2.2155,0;-.751,2.7167,0;-.2234,-2.0341,0;2.8664,-.8424,0;1.5647,2.2506,0;-2.1849,3.3307,0;
Duplicates	ChEBI6178_s0;ChEBI28272;ChEBI28772;ChEBI46432;ChEBI47000_s0;ChEBI47002;ChEBI47004;ChEBI47005;ChEBI79054_s0;ChEBI79055;ChEBI111514_s0;ChEBI145590;ChEBI146758_s0;ChEBI146821;ChEBI149529_s0;ChEBI150178_s0;ChEBI150290;ChEBI151400;ChEBI152825;ChEBI152854;ChEBI153065_s0;ChEBI153151;ChEBI156663
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6178_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6178_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6178_s0.sdf