CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27672 (7750)

Formula C₅H₁₀O₅

MW 150.13

InChIKey ASNHGEVAWNWCRQ-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 3

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 -2.21

logP -2.5807

PSA 90.15

MR 29.8052

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -208.71723

PM7_Total_Energy_ev -2225.30986

PM7_Electronic_Energy_ev -10659.93352

PM7_Dipole_Debye 2.39186

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.32

PM7_LUMO_Energy_ev 1.446

PM7_COSMO_Area_square_ang 164.68

PM7_COSMO_Volue_cubic_ang 166.58

PM7_Electron_Affinity_ev -1.446

PM7_Ionization_Energy_ev 10.32

PM7_Energy_Gap_ev 11.766

PM7_Global_Hardness_ev 5.883

PM7_Global_Softness_ev 0.16998130205677375

PM7_Chemical_Potential_ev -4.437

PM7_Electronigativity_ev 4.437

PM7_Back_Donation_Energy_ev -1.47075

PM7_Electrophilicity_ev 1.6732083120856707

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

SMILES C1C(C(C(O1)O)O)(CO)O

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

InChI 1/C5H10O5/c6-1-5(9)2-10-4(8)3(5)7/h3-4,6-9H,1-2H2

InChI_3D 1S/C5H10O5/c6-1-5(9)2-10-4(8)3(5)7/h3-4,6-9H,1-2H2/t3-,4+,5+/m0/s1

AuxInfo 1/0/N:5,1,2,3,4,10,7,8,9,6/rA:20cCCCCCOOOOOHHHHHHHHHH/rB:;s2;s1s2;s4;s1s3;s2;s3;s4;s5;s1;s1;s2;s3;s5;s5;s7;s8;s9;s10;/rC:1.3133,.9518,0;;-.3065,.9518,0;1.0015,0,0;2.7127,-.3666,0;.5008,1.5426,0;.1814,-1.7406,0;-1.9056,.241,0;.8962,-.9944,0;3.6905,-.5761,0;1.5638,1.3845,0;1.7697,.7476,0;-.4893,-.1031,0;-.5571,1.3845,0;2.8174,.1223,0;2.6079,-.8555,0;-.2234,-2.0341,0;-2.31,.5351,0;1.3004,-1.2887,0;4.0256,-.205,0;

Duplicates ChEBI27672;ChEBI141215_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27672.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27672.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27672.sdf

Formula	C₅H₁₀O₅
MW	150.13
InChIKey	ASNHGEVAWNWCRQ-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	3
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	-2.21
logP	-2.5807
PSA	90.15
MR	29.8052
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-208.71723
PM7_Total_Energy_ev	-2225.30986
PM7_Electronic_Energy_ev	-10659.93352
PM7_Dipole_Debye	2.39186
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.32
PM7_LUMO_Energy_ev	1.446
PM7_COSMO_Area_square_ang	164.68
PM7_COSMO_Volue_cubic_ang	166.58
PM7_Electron_Affinity_ev	-1.446
PM7_Ionization_Energy_ev	10.32
PM7_Energy_Gap_ev	11.766
PM7_Global_Hardness_ev	5.883
PM7_Global_Softness_ev	0.16998130205677375
PM7_Chemical_Potential_ev	-4.437
PM7_Electronigativity_ev	4.437
PM7_Back_Donation_Energy_ev	-1.47075
PM7_Electrophilicity_ev	1.6732083120856707
OPENEYE_Name	(2~{R},3~{R},4~{R})-4-(hydroxymethyl)tetrahydrofuran-2,3,4-triol
SMILES	C1C(C(C(O1)O)O)(CO)O
Canonical_SMILES	OC[C@@]1(O)CO[C@H]([C@@H]1O)O
InChI	1/C5H10O5/c6-1-5(9)2-10-4(8)3(5)7/h3-4,6-9H,1-2H2
InChI_3D	1S/C5H10O5/c6-1-5(9)2-10-4(8)3(5)7/h3-4,6-9H,1-2H2/t3-,4+,5+/m0/s1
AuxInfo	1/0/N:5,1,2,3,4,10,7,8,9,6/rA:20cCCCCCOOOOOHHHHHHHHHH/rB:;s2;s1s2;s4;s1s3;s2;s3;s4;s5;s1;s1;s2;s3;s5;s5;s7;s8;s9;s10;/rC:1.3133,.9518,0;;-.3065,.9518,0;1.0015,0,0;2.7127,-.3666,0;.5008,1.5426,0;.1814,-1.7406,0;-1.9056,.241,0;.8962,-.9944,0;3.6905,-.5761,0;1.5638,1.3845,0;1.7697,.7476,0;-.4893,-.1031,0;-.5571,1.3845,0;2.8174,.1223,0;2.6079,-.8555,0;-.2234,-2.0341,0;-2.31,.5351,0;1.3004,-1.2887,0;4.0256,-.205,0;
Duplicates	ChEBI27672;ChEBI141215_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27672.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27672.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27672.sdf