CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50070_t1 (14297)

Formula C₆H₈O₄

MW 144.13

InChIKey ZXCYXCIWKAILMP-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 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.67

logP -0.2639

PSA 66.76

MR 32.3866

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.0506

PM7_Total_Energy_ev -2025.31292

PM7_Electronic_Energy_ev -9204.76381

PM7_Dipole_Debye 4.41455

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.234

PM7_LUMO_Energy_ev -0.445

PM7_COSMO_Area_square_ang 163.9

PM7_COSMO_Volue_cubic_ang 160.33

PM7_Electron_Affinity_ev 0.445

PM7_Ionization_Energy_ev 9.234

PM7_Energy_Gap_ev 8.789

PM7_Global_Hardness_ev 4.3945

PM7_Global_Softness_ev 0.22755717373990214

PM7_Chemical_Potential_ev -4.8395

PM7_Electronigativity_ev 4.8395

PM7_Back_Donation_Energy_ev -1.098625

PM7_Electrophilicity_ev 2.664781004664922

OPENEYE_Name (2~{S})-5-hydroxy-2-(hydroxymethyl)-2,3-dihydropyran-4-one

SMILES C1C(=O)C(=COC1CO)O

Canonical_SMILES OC[C@H]1OC=C(C(=O)C1)O

InChI 1/C6H8O4/c7-2-4-1-5(8)6(9)3-10-4/h3-4,7,9H,1-2H2

InChI_3D 1S/C6H8O4/c7-2-4-1-5(8)6(9)3-10-4/h3-4,7,9H,1-2H2/t4-/m0/s1

AuxInfo 1/0/N:1,6,4,5,2,3,10,9,7,8/rA:18cCCCCCCOOOOHHHHHHHH/rB:s1;s2;d3;s1;s5;s3;s4s5;d2;s6;s1;s1;s4;s5;s6;s6;s7;s10;/rC:.8675,.4975,0;;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.4725,3.1448,0;-1.7328,-.0038,0;0,2.0104,0;0,-1,0;1.8182,4.0831,0;1.36,.5838,0;1.0376,.0273,0;-1.3012,1.7514,0;1.3597,1.4149,0;1.0033,3.3177,0;1.9417,2.9719,0;-1.7321,-.5038,0;1.4983,4.4674,0;

Duplicates ChEBI50070_t1;ChEBI50071;ChEBI58806_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50070_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50070_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50070_t1.sdf

Formula	C₆H₈O₄
MW	144.13
InChIKey	ZXCYXCIWKAILMP-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	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.67
logP	-0.2639
PSA	66.76
MR	32.3866
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.0506
PM7_Total_Energy_ev	-2025.31292
PM7_Electronic_Energy_ev	-9204.76381
PM7_Dipole_Debye	4.41455
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.234
PM7_LUMO_Energy_ev	-0.445
PM7_COSMO_Area_square_ang	163.9
PM7_COSMO_Volue_cubic_ang	160.33
PM7_Electron_Affinity_ev	0.445
PM7_Ionization_Energy_ev	9.234
PM7_Energy_Gap_ev	8.789
PM7_Global_Hardness_ev	4.3945
PM7_Global_Softness_ev	0.22755717373990214
PM7_Chemical_Potential_ev	-4.8395
PM7_Electronigativity_ev	4.8395
PM7_Back_Donation_Energy_ev	-1.098625
PM7_Electrophilicity_ev	2.664781004664922
OPENEYE_Name	(2~{S})-5-hydroxy-2-(hydroxymethyl)-2,3-dihydropyran-4-one
SMILES	C1C(=O)C(=COC1CO)O
Canonical_SMILES	OC[C@H]1OC=C(C(=O)C1)O
InChI	1/C6H8O4/c7-2-4-1-5(8)6(9)3-10-4/h3-4,7,9H,1-2H2
InChI_3D	1S/C6H8O4/c7-2-4-1-5(8)6(9)3-10-4/h3-4,7,9H,1-2H2/t4-/m0/s1
AuxInfo	1/0/N:1,6,4,5,2,3,10,9,7,8/rA:18cCCCCCCOOOOHHHHHHHH/rB:s1;s2;d3;s1;s5;s3;s4s5;d2;s6;s1;s1;s4;s5;s6;s6;s7;s10;/rC:.8675,.4975,0;;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.4725,3.1448,0;-1.7328,-.0038,0;0,2.0104,0;0,-1,0;1.8182,4.0831,0;1.36,.5838,0;1.0376,.0273,0;-1.3012,1.7514,0;1.3597,1.4149,0;1.0033,3.3177,0;1.9417,2.9719,0;-1.7321,-.5038,0;1.4983,4.4674,0;
Duplicates	ChEBI50070_t1;ChEBI50071;ChEBI58806_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50070_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50070_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50070_t1.sdf