CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192594_s0 (106150)

Formula C₆H₈O₄

MW 144.13

InChIKey APORENQTMOZIOG-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 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.32

logP -0.5656

PSA 55.76

MR 31.8998

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.64225

PM7_Total_Energy_ev -2025.00572

PM7_Electronic_Energy_ev -9195.57201

PM7_Dipole_Debye 4.71414

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.22

PM7_LUMO_Energy_ev -0.352

PM7_COSMO_Area_square_ang 168.54

PM7_COSMO_Volue_cubic_ang 163.66

PM7_Electron_Affinity_ev 0.352

PM7_Ionization_Energy_ev 10.22

PM7_Energy_Gap_ev 9.868

PM7_Global_Hardness_ev 4.934

PM7_Global_Softness_ev 0.20267531414673692

PM7_Chemical_Potential_ev -5.286

PM7_Electronigativity_ev 5.286

PM7_Back_Donation_Energy_ev -1.2335

PM7_Electrophilicity_ev 2.8315561410620185

OPENEYE_Name (2~{R})-2-(hydroxymethyl)-3-methoxy-2~{H}-furan-5-one

SMILES C1=C(C(OC1=O)CO)OC

Canonical_SMILES COC1=CC(=O)O[C@@H]1CO

InChI 1/C6H8O4/c1-9-4-2-6(8)10-5(4)3-7/h2,5,7H,3H2,1H3

InChI_3D 1S/C6H8O4/c1-9-4-2-6(8)10-5(4)3-7/h2,5,7H,3H2,1H3/t5-/m1/s1

AuxInfo 1/0/N:5,1,6,2,4,3,9,7,10,8/rA:18cCCCCCCOOOOHHHHHHHH/rB:d1;s1;s2;;s4;d3;s3s4;s6;s2s5;s1;s4;s5;s5;s5;s6;s6;s9;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.1805,-1.7228,0;2.1899,2.4664,0;-1.2577,1.2604,0;.5008,1.5426,0;2.6908,3.3319,0;1.5883,-.8097,0;-.2944,-.4041,0;1.7697,.7476,0;.7239,-1.5189,0;1.637,-1.9267,0;.9766,-2.1793,0;1.7572,2.7169,0;2.6227,2.216,0;2.4413,3.7652,0;

Duplicates ChEBI192594_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192594_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192594_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192594_s0.sdf

Formula	C₆H₈O₄
MW	144.13
InChIKey	APORENQTMOZIOG-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	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.32
logP	-0.5656
PSA	55.76
MR	31.8998
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.64225
PM7_Total_Energy_ev	-2025.00572
PM7_Electronic_Energy_ev	-9195.57201
PM7_Dipole_Debye	4.71414
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.22
PM7_LUMO_Energy_ev	-0.352
PM7_COSMO_Area_square_ang	168.54
PM7_COSMO_Volue_cubic_ang	163.66
PM7_Electron_Affinity_ev	0.352
PM7_Ionization_Energy_ev	10.22
PM7_Energy_Gap_ev	9.868
PM7_Global_Hardness_ev	4.934
PM7_Global_Softness_ev	0.20267531414673692
PM7_Chemical_Potential_ev	-5.286
PM7_Electronigativity_ev	5.286
PM7_Back_Donation_Energy_ev	-1.2335
PM7_Electrophilicity_ev	2.8315561410620185
OPENEYE_Name	(2~{R})-2-(hydroxymethyl)-3-methoxy-2~{H}-furan-5-one
SMILES	C1=C(C(OC1=O)CO)OC
Canonical_SMILES	COC1=CC(=O)O[C@@H]1CO
InChI	1/C6H8O4/c1-9-4-2-6(8)10-5(4)3-7/h2,5,7H,3H2,1H3
InChI_3D	1S/C6H8O4/c1-9-4-2-6(8)10-5(4)3-7/h2,5,7H,3H2,1H3/t5-/m1/s1
AuxInfo	1/0/N:5,1,6,2,4,3,9,7,10,8/rA:18cCCCCCCOOOOHHHHHHHH/rB:d1;s1;s2;;s4;d3;s3s4;s6;s2s5;s1;s4;s5;s5;s5;s6;s6;s9;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.1805,-1.7228,0;2.1899,2.4664,0;-1.2577,1.2604,0;.5008,1.5426,0;2.6908,3.3319,0;1.5883,-.8097,0;-.2944,-.4041,0;1.7697,.7476,0;.7239,-1.5189,0;1.637,-1.9267,0;.9766,-2.1793,0;1.7572,2.7169,0;2.6227,2.216,0;2.4413,3.7652,0;
Duplicates	ChEBI192594_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192594_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192594_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192594_s0.sdf