CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183113_s0 (97969)

Formula C₅H₆O₃

MW 114.1

InChIKey AWNLUIGMHSSXHB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.45

logP -0.5397

PSA 46.53

MR 26.0078

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.13892

PM7_Total_Energy_ev -1580.10477

PM7_Electronic_Energy_ev -6299.31777

PM7_Dipole_Debye 4.07001

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.859

PM7_LUMO_Energy_ev -0.644

PM7_COSMO_Area_square_ang 139.72

PM7_COSMO_Volue_cubic_ang 129.79

PM7_Electron_Affinity_ev 0.644

PM7_Ionization_Energy_ev 10.859

PM7_Energy_Gap_ev 10.215

PM7_Global_Hardness_ev 5.1075

PM7_Global_Softness_ev 0.19579050416054822

PM7_Chemical_Potential_ev -5.7515

PM7_Electronigativity_ev 5.7515

PM7_Back_Donation_Energy_ev -1.276875

PM7_Electrophilicity_ev 3.2383506852667647

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

SMILES C1=CC(OC1=O)CO

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

InChI 1/C5H6O3/c6-3-4-1-2-5(7)8-4/h1-2,4,6H,3H2

InChI_3D 1S/C5H6O3/c6-3-4-1-2-5(7)8-4/h1-2,4,6H,3H2/t4-/m1/s1

AuxInfo 1/0/N:2,1,5,4,3,8,6,7/rA:14cCCCCCOOOHHHHHH/rB:d1;s1;s2;s4;d3;s3s4;s5;s1;s2;s4;s5;s5;s8;/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;2.6908,3.3319,0;-.2944,-.4041,0;1.2949,-.4049,0;1.7697,.7476,0;1.7572,2.7169,0;2.6227,2.216,0;2.4413,3.7652,0;

Duplicates ChEBI183113_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183113_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183113_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183113_s0.sdf

Formula	C₅H₆O₃
MW	114.1
InChIKey	AWNLUIGMHSSXHB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.45
logP	-0.5397
PSA	46.53
MR	26.0078
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.13892
PM7_Total_Energy_ev	-1580.10477
PM7_Electronic_Energy_ev	-6299.31777
PM7_Dipole_Debye	4.07001
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.859
PM7_LUMO_Energy_ev	-0.644
PM7_COSMO_Area_square_ang	139.72
PM7_COSMO_Volue_cubic_ang	129.79
PM7_Electron_Affinity_ev	0.644
PM7_Ionization_Energy_ev	10.859
PM7_Energy_Gap_ev	10.215
PM7_Global_Hardness_ev	5.1075
PM7_Global_Softness_ev	0.19579050416054822
PM7_Chemical_Potential_ev	-5.7515
PM7_Electronigativity_ev	5.7515
PM7_Back_Donation_Energy_ev	-1.276875
PM7_Electrophilicity_ev	3.2383506852667647
OPENEYE_Name	(2~{R})-2-(hydroxymethyl)-2~{H}-furan-5-one
SMILES	C1=CC(OC1=O)CO
Canonical_SMILES	OC[C@@H]1OC(=O)C=C1
InChI	1/C5H6O3/c6-3-4-1-2-5(7)8-4/h1-2,4,6H,3H2
InChI_3D	1S/C5H6O3/c6-3-4-1-2-5(7)8-4/h1-2,4,6H,3H2/t4-/m1/s1
AuxInfo	1/0/N:2,1,5,4,3,8,6,7/rA:14cCCCCCOOOHHHHHH/rB:d1;s1;s2;s4;d3;s3s4;s5;s1;s2;s4;s5;s5;s8;/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;2.6908,3.3319,0;-.2944,-.4041,0;1.2949,-.4049,0;1.7697,.7476,0;1.7572,2.7169,0;2.6227,2.216,0;2.4413,3.7652,0;
Duplicates	ChEBI183113_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183113_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183113_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183113_s0.sdf