CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195275 (108422)

Formula C₆H₈O₅

MW 160.13

InChIKey CLDKGBMTBWSEPC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.05

logP -1.2931

PSA 86.99

MR 33.5484

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.38368

PM7_Total_Energy_ev -2320.37575

PM7_Electronic_Energy_ev -10914.74069

PM7_Dipole_Debye 2.73803

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.49

PM7_LUMO_Energy_ev -0.878

PM7_COSMO_Area_square_ang 172.65

PM7_COSMO_Volue_cubic_ang 171.97

PM7_Electron_Affinity_ev 0.878

PM7_Ionization_Energy_ev 9.49

PM7_Energy_Gap_ev 8.612

PM7_Global_Hardness_ev 4.306

PM7_Global_Softness_ev 0.2322340919647004

PM7_Chemical_Potential_ev -5.184

PM7_Electronigativity_ev 5.184

PM7_Back_Donation_Energy_ev -1.0765

PM7_Electrophilicity_ev 3.120512772875058

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

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

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

InChI 1/C6H8O5/c7-1-4-6(10)5(9)3(8)2-11-4/h2,4,6-8,10H,1H2

InChI_3D 1S/C6H8O5/c7-1-4-6(10)5(9)3(8)2-11-4/h2,4,6-8,10H,1H2/t4-,6-/m1/s1

AuxInfo 1/0/N:6,1,2,5,3,4,11,9,7,10,8/rA:19cCCCCCCOOOOOHHHHHHHH/rB:d1;s2;s3;s4;s5;d3;s1s5;s2;s4;s6;s1;s4;s5;s6;s6;s9;s10;s11;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.4725,3.1448,0;0,-1,0;0,2.0104,0;-1.7328,-.0038,0;2.5912,.7997,0;1.8182,4.0831,0;-1.3012,1.7514,0;1.0376,.0273,0;1.3597,1.4149,0;1.0033,3.3177,0;1.9417,2.9719,0;-1.7321,-.5038,0;2.9122,.4164,0;1.4983,4.4674,0;

Duplicates ChEBI195275

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195275.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195275.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195275.sdf

Formula	C₆H₈O₅
MW	160.13
InChIKey	CLDKGBMTBWSEPC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.05
logP	-1.2931
PSA	86.99
MR	33.5484
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.38368
PM7_Total_Energy_ev	-2320.37575
PM7_Electronic_Energy_ev	-10914.74069
PM7_Dipole_Debye	2.73803
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.49
PM7_LUMO_Energy_ev	-0.878
PM7_COSMO_Area_square_ang	172.65
PM7_COSMO_Volue_cubic_ang	171.97
PM7_Electron_Affinity_ev	0.878
PM7_Ionization_Energy_ev	9.49
PM7_Energy_Gap_ev	8.612
PM7_Global_Hardness_ev	4.306
PM7_Global_Softness_ev	0.2322340919647004
PM7_Chemical_Potential_ev	-5.184
PM7_Electronigativity_ev	5.184
PM7_Back_Donation_Energy_ev	-1.0765
PM7_Electrophilicity_ev	3.120512772875058
OPENEYE_Name	(2~{R},3~{R})-3,5-dihydroxy-2-(hydroxymethyl)-2,3-dihydropyran-4-one
SMILES	C1=C(C(=O)C(C(O1)CO)O)O
Canonical_SMILES	OC[C@H]1OC=C(C(=O)[C@@H]1O)O
InChI	1/C6H8O5/c7-1-4-6(10)5(9)3(8)2-11-4/h2,4,6-8,10H,1H2
InChI_3D	1S/C6H8O5/c7-1-4-6(10)5(9)3(8)2-11-4/h2,4,6-8,10H,1H2/t4-,6-/m1/s1
AuxInfo	1/0/N:6,1,2,5,3,4,11,9,7,10,8/rA:19cCCCCCCOOOOOHHHHHHHH/rB:d1;s2;s3;s4;s5;d3;s1s5;s2;s4;s6;s1;s4;s5;s6;s6;s9;s10;s11;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.4725,3.1448,0;0,-1,0;0,2.0104,0;-1.7328,-.0038,0;2.5912,.7997,0;1.8182,4.0831,0;-1.3012,1.7514,0;1.0376,.0273,0;1.3597,1.4149,0;1.0033,3.3177,0;1.9417,2.9719,0;-1.7321,-.5038,0;2.9122,.4164,0;1.4983,4.4674,0;
Duplicates	ChEBI195275
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195275.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195275.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195275.sdf