CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17937 (6726)

Formula C₆H₁₀O₅

MW 162.14

InChIKey VASLEPDZAKCNJX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 4

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 -1.37

logP -1.9856

PSA 86.99

MR 33.6124

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -206.73201

PM7_Total_Energy_ev -2348.31261

PM7_Electronic_Energy_ev -11622.15619

PM7_Dipole_Debye 2.36774

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.81

PM7_LUMO_Energy_ev 0.309

PM7_COSMO_Area_square_ang 175.56

PM7_COSMO_Volue_cubic_ang 178.48

PM7_Electron_Affinity_ev -0.309

PM7_Ionization_Energy_ev 10.81

PM7_Energy_Gap_ev 11.119

PM7_Global_Hardness_ev 5.5595

PM7_Global_Softness_ev 0.17987229067362173

PM7_Chemical_Potential_ev -5.2505

PM7_Electronigativity_ev 5.2505

PM7_Back_Donation_Energy_ev -1.389875

PM7_Electrophilicity_ev 2.479337193092904

OPENEYE_Name (3~{R},4~{S},5~{S})-3,4-dihydroxy-5-[(1~{S})-1-hydroxyethyl]tetrahydrofuran-2-one

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

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

InChI 1/C6H10O5/c1-2(7)5-3(8)4(9)6(10)11-5/h2-5,7-9H,1H3

InChI_3D 1S/C6H10O5/c1-2(7)5-3(8)4(9)6(10)11-5/h2-5,7-9H,1H3/t2-,3-,4+,5-/m0/s1

AuxInfo 1/0/N:5,6,3,2,4,1,11,10,9,7,8/rA:21cCCCCCCOOOOOHHHHHHHHHH/rB:s1;s2;s3;;s4s5;d1;s1s4;s2;s3;s6;s2;s3;s4;s5;s5;s5;s6;s9;s10;s11;/rC:-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;2.6908,3.3319,0;2.1899,2.4664,0;-1.2577,1.2604,0;.5008,1.5426,0;.1814,-1.7406,0;2.7127,-.3666,0;3.0554,1.9655,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;2.2581,3.5824,0;3.1236,3.0814,0;2.9413,3.7647,0;1.7572,2.7169,0;-.2234,-2.0341,0;2.8664,-.8424,0;3.0549,1.4655,0;

Duplicates ChEBI17937;ChEBI189082

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17937.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17937.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17937.sdf

Formula	C₆H₁₀O₅
MW	162.14
InChIKey	VASLEPDZAKCNJX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	4
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	-1.37
logP	-1.9856
PSA	86.99
MR	33.6124
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-206.73201
PM7_Total_Energy_ev	-2348.31261
PM7_Electronic_Energy_ev	-11622.15619
PM7_Dipole_Debye	2.36774
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.81
PM7_LUMO_Energy_ev	0.309
PM7_COSMO_Area_square_ang	175.56
PM7_COSMO_Volue_cubic_ang	178.48
PM7_Electron_Affinity_ev	-0.309
PM7_Ionization_Energy_ev	10.81
PM7_Energy_Gap_ev	11.119
PM7_Global_Hardness_ev	5.5595
PM7_Global_Softness_ev	0.17987229067362173
PM7_Chemical_Potential_ev	-5.2505
PM7_Electronigativity_ev	5.2505
PM7_Back_Donation_Energy_ev	-1.389875
PM7_Electrophilicity_ev	2.479337193092904
OPENEYE_Name	(3~{R},4~{S},5~{S})-3,4-dihydroxy-5-[(1~{S})-1-hydroxyethyl]tetrahydrofuran-2-one
SMILES	C1(=O)C(C(C(O1)C(C)O)O)O
Canonical_SMILES	C[C@@H]([C@@H]1OC(=O)[C@@H]([C@@H]1O)O)O
InChI	1/C6H10O5/c1-2(7)5-3(8)4(9)6(10)11-5/h2-5,7-9H,1H3
InChI_3D	1S/C6H10O5/c1-2(7)5-3(8)4(9)6(10)11-5/h2-5,7-9H,1H3/t2-,3-,4+,5-/m0/s1
AuxInfo	1/0/N:5,6,3,2,4,1,11,10,9,7,8/rA:21cCCCCCCOOOOOHHHHHHHHHH/rB:s1;s2;s3;;s4s5;d1;s1s4;s2;s3;s6;s2;s3;s4;s5;s5;s5;s6;s9;s10;s11;/rC:-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;2.6908,3.3319,0;2.1899,2.4664,0;-1.2577,1.2604,0;.5008,1.5426,0;.1814,-1.7406,0;2.7127,-.3666,0;3.0554,1.9655,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;2.2581,3.5824,0;3.1236,3.0814,0;2.9413,3.7647,0;1.7572,2.7169,0;-.2234,-2.0341,0;2.8664,-.8424,0;3.0549,1.4655,0;
Duplicates	ChEBI17937;ChEBI189082
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17937.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17937.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17937.sdf