CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17803_t0 (6640)

Formula C₅H₆O₅

MW 146.1

InChIKey ZZZCUOFIHGPKAK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.12

logP -0.7683

PSA 86.99

MR 29.1514

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.93853

PM7_Total_Energy_ev -2170.46383

PM7_Electronic_Energy_ev -9455.15818

PM7_Dipole_Debye 4.51771

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.468

PM7_LUMO_Energy_ev -0.547

PM7_COSMO_Area_square_ang 155.41

PM7_COSMO_Volue_cubic_ang 149.78

PM7_Electron_Affinity_ev 0.547

PM7_Ionization_Energy_ev 9.468

PM7_Energy_Gap_ev 8.921

PM7_Global_Hardness_ev 4.4605

PM7_Global_Softness_ev 0.22419011321600718

PM7_Chemical_Potential_ev -5.0075

PM7_Electronigativity_ev 5.0075

PM7_Back_Donation_Energy_ev -1.115125

PM7_Electrophilicity_ev 2.810789849792624

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

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

Canonical_SMILES OC[C@H]1OC(=O)C(=C1O)O

InChI 1/C5H6O5/c6-1-2-3(7)4(8)5(9)10-2/h2,6-8H,1H2

InChI_3D 1S/C5H6O5/c6-1-2-3(7)4(8)5(9)10-2/h2,6-8H,1H2/t2-/m1/s1

AuxInfo 1/0/N:5,4,2,1,3,10,9,8,6,7/rA:16cCCCCCOOOOOHHHHHH/rB:d1;s1;s2;s4;d3;s3s4;s1;s2;s5;s4;s5;s5;s8;s9;s10;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.1899,2.4664,0;-1.2577,1.2604,0;.5008,1.5426,0;-.5888,-.8082,0;1.5883,-.8097,0;2.6908,3.3319,0;1.7697,.7476,0;1.7572,2.7169,0;2.6227,2.216,0;-.3861,-1.2653,0;2.0856,-.7581,0;2.4413,3.7652,0;

Duplicates ChEBI17803_t0;ChEBI177362_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17803_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17803_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17803_t0.sdf

Formula	C₅H₆O₅
MW	146.1
InChIKey	ZZZCUOFIHGPKAK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.12
logP	-0.7683
PSA	86.99
MR	29.1514
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.93853
PM7_Total_Energy_ev	-2170.46383
PM7_Electronic_Energy_ev	-9455.15818
PM7_Dipole_Debye	4.51771
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.468
PM7_LUMO_Energy_ev	-0.547
PM7_COSMO_Area_square_ang	155.41
PM7_COSMO_Volue_cubic_ang	149.78
PM7_Electron_Affinity_ev	0.547
PM7_Ionization_Energy_ev	9.468
PM7_Energy_Gap_ev	8.921
PM7_Global_Hardness_ev	4.4605
PM7_Global_Softness_ev	0.22419011321600718
PM7_Chemical_Potential_ev	-5.0075
PM7_Electronigativity_ev	5.0075
PM7_Back_Donation_Energy_ev	-1.115125
PM7_Electrophilicity_ev	2.810789849792624
OPENEYE_Name	(2~{R})-3,4-dihydroxy-2-(hydroxymethyl)-2~{H}-furan-5-one
SMILES	C1(=C(C(OC1=O)CO)O)O
Canonical_SMILES	OC[C@H]1OC(=O)C(=C1O)O
InChI	1/C5H6O5/c6-1-2-3(7)4(8)5(9)10-2/h2,6-8H,1H2
InChI_3D	1S/C5H6O5/c6-1-2-3(7)4(8)5(9)10-2/h2,6-8H,1H2/t2-/m1/s1
AuxInfo	1/0/N:5,4,2,1,3,10,9,8,6,7/rA:16cCCCCCOOOOOHHHHHH/rB:d1;s1;s2;s4;d3;s3s4;s1;s2;s5;s4;s5;s5;s8;s9;s10;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.1899,2.4664,0;-1.2577,1.2604,0;.5008,1.5426,0;-.5888,-.8082,0;1.5883,-.8097,0;2.6908,3.3319,0;1.7697,.7476,0;1.7572,2.7169,0;2.6227,2.216,0;-.3861,-1.2653,0;2.0856,-.7581,0;2.4413,3.7652,0;
Duplicates	ChEBI17803_t0;ChEBI177362_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17803_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17803_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17803_t0.sdf