CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179259 (95273)

Formula C₈H₁₀O₂

MW 138.17

InChIKey GONWJZJNVDRECJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

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 1.57

logP 2.2624

PSA 30.21

MR 38.5165

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.4091

PM7_Total_Energy_ev -1707.40384

PM7_Electronic_Energy_ev -8167.1701

PM7_Dipole_Debye 3.26559

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.797

PM7_LUMO_Energy_ev -0.6

PM7_COSMO_Area_square_ang 181.83

PM7_COSMO_Volue_cubic_ang 178.86

PM7_Electron_Affinity_ev 0.6

PM7_Ionization_Energy_ev 9.797

PM7_Energy_Gap_ev 9.197

PM7_Global_Hardness_ev 4.5985

PM7_Global_Softness_ev 0.21746221593998044

PM7_Chemical_Potential_ev -5.1985

PM7_Electronigativity_ev 5.1985

PM7_Back_Donation_Energy_ev -1.149625

PM7_Electrophilicity_ev 2.9383931988691967

OPENEYE_Name 1-(2-furyl)butan-1-one

SMILES c1cc(oc1)C(=O)CCC

Canonical_SMILES CCCC(=O)c1ccco1

InChI 1/C8H10O2/c1-2-4-7(9)8-5-3-6-10-8/h3,5-6H,2,4H2,1H3

InChI_3D 1S/C8H10O2/c1-2-4-7(9)8-5-3-6-10-8/h3,5-6H,2,4H2,1H3

AuxInfo 1/0/N:6,8,1,7,2,3,5,4,9,10/rA:20nCCCCCCCCOOHHHHHHHHHH/rB:s1;d1;d2;s4;;s5;s6s7;d5;s3s4;s1;s2;s3;s6;s6;s6;s7;s7;s8;s8;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;2.8926,4.193,0;2.4741,2.2373,0;2.6834,3.2152,0;3.007,.5893,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;2.4037,4.2977,0;3.3816,4.0884,0;2.9973,4.682,0;1.9851,2.342,0;2.963,2.1327,0;2.1944,3.3198,0;3.1723,3.1106,0;

Duplicates ChEBI179259

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179259.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179259.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179259.sdf

Formula	C₈H₁₀O₂
MW	138.17
InChIKey	GONWJZJNVDRECJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
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	1.57
logP	2.2624
PSA	30.21
MR	38.5165
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.4091
PM7_Total_Energy_ev	-1707.40384
PM7_Electronic_Energy_ev	-8167.1701
PM7_Dipole_Debye	3.26559
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.797
PM7_LUMO_Energy_ev	-0.6
PM7_COSMO_Area_square_ang	181.83
PM7_COSMO_Volue_cubic_ang	178.86
PM7_Electron_Affinity_ev	0.6
PM7_Ionization_Energy_ev	9.797
PM7_Energy_Gap_ev	9.197
PM7_Global_Hardness_ev	4.5985
PM7_Global_Softness_ev	0.21746221593998044
PM7_Chemical_Potential_ev	-5.1985
PM7_Electronigativity_ev	5.1985
PM7_Back_Donation_Energy_ev	-1.149625
PM7_Electrophilicity_ev	2.9383931988691967
OPENEYE_Name	1-(2-furyl)butan-1-one
SMILES	c1cc(oc1)C(=O)CCC
Canonical_SMILES	CCCC(=O)c1ccco1
InChI	1/C8H10O2/c1-2-4-7(9)8-5-3-6-10-8/h3,5-6H,2,4H2,1H3
InChI_3D	1S/C8H10O2/c1-2-4-7(9)8-5-3-6-10-8/h3,5-6H,2,4H2,1H3
AuxInfo	1/0/N:6,8,1,7,2,3,5,4,9,10/rA:20nCCCCCCCCOOHHHHHHHHHH/rB:s1;d1;d2;s4;;s5;s6s7;d5;s3s4;s1;s2;s3;s6;s6;s6;s7;s7;s8;s8;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;2.8926,4.193,0;2.4741,2.2373,0;2.6834,3.2152,0;3.007,.5893,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;2.4037,4.2977,0;3.3816,4.0884,0;2.9973,4.682,0;1.9851,2.342,0;2.963,2.1327,0;2.1944,3.3198,0;3.1723,3.1106,0;
Duplicates	ChEBI179259
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179259.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179259.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179259.sdf