CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19662_s0 (7158)

Formula C₄H₈O₂

MW 88.11

InChIKey JNODDICFTDYODH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 6

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.06

logP 0.1152

PSA 29.46

MR 21.4748

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.10828

PM7_Total_Energy_ev -1190.03704

PM7_Electronic_Energy_ev -4706.47424

PM7_Dipole_Debye 1.59365

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.338

PM7_LUMO_Energy_ev 2.205

PM7_COSMO_Area_square_ang 120.02

PM7_COSMO_Volue_cubic_ang 108.92

PM7_Electron_Affinity_ev -2.205

PM7_Ionization_Energy_ev 10.338

PM7_Energy_Gap_ev 12.543

PM7_Global_Hardness_ev 6.2715

PM7_Global_Softness_ev 0.1594514868851152

PM7_Chemical_Potential_ev -4.0665

PM7_Electronigativity_ev 4.0665

PM7_Back_Donation_Energy_ev -1.567875

PM7_Electrophilicity_ev 1.3183785577613012

OPENEYE_Name (2~{S})-tetrahydrofuran-2-ol

SMILES C1CC(OC1)O

Canonical_SMILES O[C@@H]1CCCO1

InChI 1/C4H8O2/c5-4-2-1-3-6-4/h4-5H,1-3H2

InChI_3D 1S/C4H8O2/c5-4-2-1-3-6-4/h4-5H,1-3H2/t4-/m0/s1

AuxInfo 1/0/N:1,2,3,4,6,5/rA:14cCCCCOOHHHHHHHH/rB:s1;s1;s2;s3s4;s4;s1;s1;s2;s2;s3;s3;s4;s6;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.5008,1.5426,0;1.8142,1.8173,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;1.5647,2.2506,0;

Duplicates ChEBI19662_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19662_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19662_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19662_s0.sdf

Formula	C₄H₈O₂
MW	88.11
InChIKey	JNODDICFTDYODH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	6
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.06
logP	0.1152
PSA	29.46
MR	21.4748
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.10828
PM7_Total_Energy_ev	-1190.03704
PM7_Electronic_Energy_ev	-4706.47424
PM7_Dipole_Debye	1.59365
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.338
PM7_LUMO_Energy_ev	2.205
PM7_COSMO_Area_square_ang	120.02
PM7_COSMO_Volue_cubic_ang	108.92
PM7_Electron_Affinity_ev	-2.205
PM7_Ionization_Energy_ev	10.338
PM7_Energy_Gap_ev	12.543
PM7_Global_Hardness_ev	6.2715
PM7_Global_Softness_ev	0.1594514868851152
PM7_Chemical_Potential_ev	-4.0665
PM7_Electronigativity_ev	4.0665
PM7_Back_Donation_Energy_ev	-1.567875
PM7_Electrophilicity_ev	1.3183785577613012
OPENEYE_Name	(2~{S})-tetrahydrofuran-2-ol
SMILES	C1CC(OC1)O
Canonical_SMILES	O[C@@H]1CCCO1
InChI	1/C4H8O2/c5-4-2-1-3-6-4/h4-5H,1-3H2
InChI_3D	1S/C4H8O2/c5-4-2-1-3-6-4/h4-5H,1-3H2/t4-/m0/s1
AuxInfo	1/0/N:1,2,3,4,6,5/rA:14cCCCCOOHHHHHHHH/rB:s1;s1;s2;s3s4;s4;s1;s1;s2;s2;s3;s3;s4;s6;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.5008,1.5426,0;1.8142,1.8173,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;1.5647,2.2506,0;
Duplicates	ChEBI19662_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19662_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19662_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19662_s0.sdf