CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17281 (6278)

Formula C₅H₈O₄

MW 132.12

InChIKey YIXDEYPPAGPYDP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.4

logP -1.3449

PSA 66.76

MR 27.6436

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.95077

PM7_Total_Energy_ev -1903.24043

PM7_Electronic_Energy_ev -8354.15331

PM7_Dipole_Debye 6.2589

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.749

PM7_LUMO_Energy_ev 0.833

PM7_COSMO_Area_square_ang 153.54

PM7_COSMO_Volue_cubic_ang 147.81

PM7_Electron_Affinity_ev -0.833

PM7_Ionization_Energy_ev 10.749

PM7_Energy_Gap_ev 11.582

PM7_Global_Hardness_ev 5.791

PM7_Global_Softness_ev 0.17268174753928509

PM7_Chemical_Potential_ev -4.958

PM7_Electronigativity_ev 4.958

PM7_Back_Donation_Energy_ev -1.44775

PM7_Electrophilicity_ev 2.1224109825591433

OPENEYE_Name (4~{S},5~{R})-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-one

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

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

InChI 1/C5H8O4/c6-2-4-3(7)1-5(8)9-4/h3-4,6-7H,1-2H2

InChI_3D 1S/C5H8O4/c6-2-4-3(7)1-5(8)9-4/h3-4,6-7H,1-2H2/t3-,4+/m0/s1

AuxInfo 1/0/N:2,5,3,4,1,9,8,6,7/rA:17cCCCCCOOOOHHHHHHHH/rB:s1;s2;s3;s4;d1;s1s4;s3;s5;s2;s2;s3;s4;s5;s5;s8;s9;/rC:-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;2.1899,2.4664,0;-1.2577,1.2604,0;.5008,1.5426,0;2.7127,-.3666,0;2.6908,3.3319,0;.0518,-.4973,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;1.7572,2.7169,0;2.6227,2.216,0;2.8664,-.8424,0;2.4413,3.7652,0;

Duplicates ChEBI17281;ChEBI58751;ChEBI173532_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17281.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17281.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17281.sdf

Formula	C₅H₈O₄
MW	132.12
InChIKey	YIXDEYPPAGPYDP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.4
logP	-1.3449
PSA	66.76
MR	27.6436
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.95077
PM7_Total_Energy_ev	-1903.24043
PM7_Electronic_Energy_ev	-8354.15331
PM7_Dipole_Debye	6.2589
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.749
PM7_LUMO_Energy_ev	0.833
PM7_COSMO_Area_square_ang	153.54
PM7_COSMO_Volue_cubic_ang	147.81
PM7_Electron_Affinity_ev	-0.833
PM7_Ionization_Energy_ev	10.749
PM7_Energy_Gap_ev	11.582
PM7_Global_Hardness_ev	5.791
PM7_Global_Softness_ev	0.17268174753928509
PM7_Chemical_Potential_ev	-4.958
PM7_Electronigativity_ev	4.958
PM7_Back_Donation_Energy_ev	-1.44775
PM7_Electrophilicity_ev	2.1224109825591433
OPENEYE_Name	(4~{S},5~{R})-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-one
SMILES	C1(=O)CC(C(O1)CO)O
Canonical_SMILES	OC[C@H]1OC(=O)C[C@@H]1O
InChI	1/C5H8O4/c6-2-4-3(7)1-5(8)9-4/h3-4,6-7H,1-2H2
InChI_3D	1S/C5H8O4/c6-2-4-3(7)1-5(8)9-4/h3-4,6-7H,1-2H2/t3-,4+/m0/s1
AuxInfo	1/0/N:2,5,3,4,1,9,8,6,7/rA:17cCCCCCOOOOHHHHHHHH/rB:s1;s2;s3;s4;d1;s1s4;s3;s5;s2;s2;s3;s4;s5;s5;s8;s9;/rC:-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;2.1899,2.4664,0;-1.2577,1.2604,0;.5008,1.5426,0;2.7127,-.3666,0;2.6908,3.3319,0;.0518,-.4973,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;1.7572,2.7169,0;2.6227,2.216,0;2.8664,-.8424,0;2.4413,3.7652,0;
Duplicates	ChEBI17281;ChEBI58751;ChEBI173532_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17281.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17281.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17281.sdf