CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48569_s0 (14050)

Formula C₅H₈O₂

MW 100.12

InChIKey GAEKPEKOJKCEMS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.56

logP 0.7119

PSA 26.3

MR 25.32

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.38653

PM7_Total_Energy_ev -1313.09413

PM7_Electronic_Energy_ev -5422.97528

PM7_Dipole_Debye 4.89373

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.642

PM7_LUMO_Energy_ev 0.976

PM7_COSMO_Area_square_ang 134.6

PM7_COSMO_Volue_cubic_ang 124.25

PM7_Electron_Affinity_ev -0.976

PM7_Ionization_Energy_ev 10.642

PM7_Energy_Gap_ev 11.618

PM7_Global_Hardness_ev 5.809

PM7_Global_Softness_ev 0.17214666896195557

PM7_Chemical_Potential_ev -4.833

PM7_Electronigativity_ev 4.833

PM7_Back_Donation_Energy_ev -1.45225

PM7_Electrophilicity_ev 2.0104913926665517

OPENEYE_Name (5~{S})-5-methyltetrahydrofuran-2-one

SMILES C1(=O)CCC(O1)C

Canonical_SMILES C[C@H]1CCC(=O)O1

InChI 1/C5H8O2/c1-4-2-3-5(6)7-4/h4H,2-3H2,1H3

InChI_3D 1S/C5H8O2/c1-4-2-3-5(6)7-4/h4H,2-3H2,1H3/t4-/m0/s1

AuxInfo 1/0/N:5,3,2,4,1,6,7/rA:15cCCCCCOOHHHHHHHH/rB:s1;s2;s3;s4;d1;s1s4;s2;s2;s3;s3;s4;s5;s5;s5;/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;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.7697,.7476,0;1.7572,2.7169,0;2.6227,2.216,0;2.4404,2.8992,0;

Duplicates ChEBI48569_s0;ChEBI48570;ChEBI48571

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48569_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48569_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48569_s0.sdf

Formula	C₅H₈O₂
MW	100.12
InChIKey	GAEKPEKOJKCEMS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.56
logP	0.7119
PSA	26.3
MR	25.32
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.38653
PM7_Total_Energy_ev	-1313.09413
PM7_Electronic_Energy_ev	-5422.97528
PM7_Dipole_Debye	4.89373
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.642
PM7_LUMO_Energy_ev	0.976
PM7_COSMO_Area_square_ang	134.6
PM7_COSMO_Volue_cubic_ang	124.25
PM7_Electron_Affinity_ev	-0.976
PM7_Ionization_Energy_ev	10.642
PM7_Energy_Gap_ev	11.618
PM7_Global_Hardness_ev	5.809
PM7_Global_Softness_ev	0.17214666896195557
PM7_Chemical_Potential_ev	-4.833
PM7_Electronigativity_ev	4.833
PM7_Back_Donation_Energy_ev	-1.45225
PM7_Electrophilicity_ev	2.0104913926665517
OPENEYE_Name	(5~{S})-5-methyltetrahydrofuran-2-one
SMILES	C1(=O)CCC(O1)C
Canonical_SMILES	C[C@H]1CCC(=O)O1
InChI	1/C5H8O2/c1-4-2-3-5(6)7-4/h4H,2-3H2,1H3
InChI_3D	1S/C5H8O2/c1-4-2-3-5(6)7-4/h4H,2-3H2,1H3/t4-/m0/s1
AuxInfo	1/0/N:5,3,2,4,1,6,7/rA:15cCCCCCOOHHHHHHHH/rB:s1;s2;s3;s4;d1;s1s4;s2;s2;s3;s3;s4;s5;s5;s5;/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;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.7697,.7476,0;1.7572,2.7169,0;2.6227,2.216,0;2.4404,2.8992,0;
Duplicates	ChEBI48569_s0;ChEBI48570;ChEBI48571
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48569_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48569_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48569_s0.sdf