CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI26911 (7547)

Formula C₄H₈O

MW 72.11

InChIKey WYURNTSHIVDZCO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 5

Number_Rings 1

Number_Bonds 13

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 0.6

logP 0.7968

PSA 9.23

MR 20.313

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.27344

PM7_Total_Energy_ev -894.50161

PM7_Electronic_Energy_ev -3438.59178

PM7_Dipole_Debye 2.06921

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.696

PM7_LUMO_Energy_ev 2.387

PM7_COSMO_Area_square_ang 110.9

PM7_COSMO_Volue_cubic_ang 97.77

PM7_Electron_Affinity_ev -2.387

PM7_Ionization_Energy_ev 9.696

PM7_Energy_Gap_ev 12.083

PM7_Global_Hardness_ev 6.0415

PM7_Global_Softness_ev 0.16552180749813789

PM7_Chemical_Potential_ev -3.6545

PM7_Electronigativity_ev 3.6545

PM7_Back_Donation_Energy_ev -1.510375

PM7_Electrophilicity_ev 1.1053025117934288

OPENEYE_Name tetrahydrofuran

SMILES C1CCOC1

Canonical_SMILES C1CCCO1

InChI 1/C4H8O/c1-2-4-5-3-1/h1-4H2

InChI_3D 1S/C4H8O/c1-2-4-5-3-1/h1-4H2

AuxInfo 1/0/N:1,2,3,4,5/E:(1,2)(3,4)/rA:13nCCCCOHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s1;s2;s2;s3;s3;s4;s4;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.5008,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;

Duplicates ChEBI26911;ChEBI193047

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026750-0000026999/ChEBI26911.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026750-0000026999/ChEBI26911.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026750-0000026999/ChEBI26911.sdf

Formula	C₄H₈O
MW	72.11
InChIKey	WYURNTSHIVDZCO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	5
Number_Rings	1
Number_Bonds	13
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	0.6
logP	0.7968
PSA	9.23
MR	20.313
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.27344
PM7_Total_Energy_ev	-894.50161
PM7_Electronic_Energy_ev	-3438.59178
PM7_Dipole_Debye	2.06921
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.696
PM7_LUMO_Energy_ev	2.387
PM7_COSMO_Area_square_ang	110.9
PM7_COSMO_Volue_cubic_ang	97.77
PM7_Electron_Affinity_ev	-2.387
PM7_Ionization_Energy_ev	9.696
PM7_Energy_Gap_ev	12.083
PM7_Global_Hardness_ev	6.0415
PM7_Global_Softness_ev	0.16552180749813789
PM7_Chemical_Potential_ev	-3.6545
PM7_Electronigativity_ev	3.6545
PM7_Back_Donation_Energy_ev	-1.510375
PM7_Electrophilicity_ev	1.1053025117934288
OPENEYE_Name	tetrahydrofuran
SMILES	C1CCOC1
Canonical_SMILES	C1CCCO1
InChI	1/C4H8O/c1-2-4-5-3-1/h1-4H2
InChI_3D	1S/C4H8O/c1-2-4-5-3-1/h1-4H2
AuxInfo	1/0/N:1,2,3,4,5/E:(1,2)(3,4)/rA:13nCCCCOHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s1;s2;s2;s3;s3;s4;s4;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.5008,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;
Duplicates	ChEBI26911;ChEBI193047
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026750-0000026999/ChEBI26911.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026750-0000026999/ChEBI26911.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026750-0000026999/ChEBI26911.sdf