CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16292 (5531)

Formula C₅H₈O₅

MW 148.12

InChIKey CUOKHACJLGPRHD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.9

logP -2.3741

PSA 86.99

MR 28.8054

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -198.53355

PM7_Total_Energy_ev -2198.23915

PM7_Electronic_Energy_ev -9937.50253

PM7_Dipole_Debye 3.21676

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.84

PM7_LUMO_Energy_ev 0.231

PM7_COSMO_Area_square_ang 163.52

PM7_COSMO_Volue_cubic_ang 160.18

PM7_Electron_Affinity_ev -0.231

PM7_Ionization_Energy_ev 10.84

PM7_Energy_Gap_ev 11.071

PM7_Global_Hardness_ev 5.5355

PM7_Global_Softness_ev 0.18065215427693976

PM7_Chemical_Potential_ev -5.3045

PM7_Electronigativity_ev 5.3045

PM7_Back_Donation_Energy_ev -1.383875

PM7_Electrophilicity_ev 2.5415698898021857

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

SMILES C1(=O)C(C(C(O1)CO)O)O

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

InChI 1/C5H8O5/c6-1-2-3(7)4(8)5(9)10-2/h2-4,6-8H,1H2

InChI_3D 1S/C5H8O5/c6-1-2-3(7)4(8)5(9)10-2/h2-4,6-8H,1H2/t2-,3-,4+/m1/s1

AuxInfo 1/0/N:5,4,3,2,1,10,9,8,6,7/rA:18cCCCCCOOOOOHHHHHHHH/rB:s1;s2;s3;s4;d1;s1s4;s2;s3;s5;s2;s3;s4;s5;s5;s8;s9;s10;/rC:-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;2.1899,2.4664,0;-1.2577,1.2604,0;.5008,1.5426,0;.1814,-1.7406,0;2.7127,-.3666,0;2.6908,3.3319,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;1.7572,2.7169,0;2.6227,2.216,0;-.2234,-2.0341,0;2.8664,-.8424,0;2.4413,3.7652,0;

Duplicates ChEBI16292;ChEBI16392;ChEBI17100;ChEBI18118;ChEBI74168;ChEBI134539

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16292.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16292.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16292.sdf

Formula	C₅H₈O₅
MW	148.12
InChIKey	CUOKHACJLGPRHD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.9
logP	-2.3741
PSA	86.99
MR	28.8054
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-198.53355
PM7_Total_Energy_ev	-2198.23915
PM7_Electronic_Energy_ev	-9937.50253
PM7_Dipole_Debye	3.21676
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.84
PM7_LUMO_Energy_ev	0.231
PM7_COSMO_Area_square_ang	163.52
PM7_COSMO_Volue_cubic_ang	160.18
PM7_Electron_Affinity_ev	-0.231
PM7_Ionization_Energy_ev	10.84
PM7_Energy_Gap_ev	11.071
PM7_Global_Hardness_ev	5.5355
PM7_Global_Softness_ev	0.18065215427693976
PM7_Chemical_Potential_ev	-5.3045
PM7_Electronigativity_ev	5.3045
PM7_Back_Donation_Energy_ev	-1.383875
PM7_Electrophilicity_ev	2.5415698898021857
OPENEYE_Name	(3~{S},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-one
SMILES	C1(=O)C(C(C(O1)CO)O)O
Canonical_SMILES	OC[C@H]1OC(=O)[C@H]([C@@H]1O)O
InChI	1/C5H8O5/c6-1-2-3(7)4(8)5(9)10-2/h2-4,6-8H,1H2
InChI_3D	1S/C5H8O5/c6-1-2-3(7)4(8)5(9)10-2/h2-4,6-8H,1H2/t2-,3-,4+/m1/s1
AuxInfo	1/0/N:5,4,3,2,1,10,9,8,6,7/rA:18cCCCCCOOOOOHHHHHHHH/rB:s1;s2;s3;s4;d1;s1s4;s2;s3;s5;s2;s3;s4;s5;s5;s8;s9;s10;/rC:-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;2.1899,2.4664,0;-1.2577,1.2604,0;.5008,1.5426,0;.1814,-1.7406,0;2.7127,-.3666,0;2.6908,3.3319,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;1.7572,2.7169,0;2.6227,2.216,0;-.2234,-2.0341,0;2.8664,-.8424,0;2.4413,3.7652,0;
Duplicates	ChEBI16292;ChEBI16392;ChEBI17100;ChEBI18118;ChEBI74168;ChEBI134539
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16292.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16292.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16292.sdf