CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194769 (107952)

Formula C₈H₈O₂

MW 136.15

InChIKey DXWQOYPYNPSVRL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 19

Rotat_Bonds 0

Unbranched_Chain 1

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 0.86

logP 1.7986

PSA 30.21

MR 36.5615

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.91369

PM7_Total_Energy_ev -1680.50618

PM7_Electronic_Energy_ev -8096.7743

PM7_Dipole_Debye 4.0278

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.459

PM7_LUMO_Energy_ev -0.18

PM7_COSMO_Area_square_ang 161.8

PM7_COSMO_Volue_cubic_ang 159.13

PM7_Electron_Affinity_ev 0.18

PM7_Ionization_Energy_ev 9.459

PM7_Energy_Gap_ev 9.279

PM7_Global_Hardness_ev 4.6395

PM7_Global_Softness_ev 0.21554046772281496

PM7_Chemical_Potential_ev -4.8195

PM7_Electronigativity_ev 4.8195

PM7_Back_Donation_Energy_ev -1.159875

PM7_Electrophilicity_ev 2.50324175557711

OPENEYE_Name 6,7-dihydro-5~{H}-benzofuran-4-one

SMILES c1coc2c1C(=O)CCC2

Canonical_SMILES O=C1CCCc2c1cco2

InChI 1/C8H8O2/c9-7-2-1-3-8-6(7)4-5-10-8/h4-5H,1-3H2

InChI_3D 1S/C8H8O2/c9-7-2-1-3-8-6(7)4-5-10-8/h4-5H,1-3H2

AuxInfo 1/0/N:8,7,6,1,2,3,5,4,9,10/rA:18nCCCCCCCCOOHHHHHHHH/rB:d1;s1;d3;s3;s4;s5;s6s7;d5;s2s4;s1;s2;s6;s6;s7;s7;s8;s8;/rC:2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;.868,-.4978,0;.868,1.5138,0;;0,1.0058,0;.8675,-1.4978,0;2.6938,1.3169,0;2.8483,-.788,0;3.7858,.5023,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.918,0;-.1729,1.475,0;

Duplicates ChEBI194769

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194769.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194769.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194769.sdf

Formula	C₈H₈O₂
MW	136.15
InChIKey	DXWQOYPYNPSVRL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	19
Rotat_Bonds	0
Unbranched_Chain	1
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	0.86
logP	1.7986
PSA	30.21
MR	36.5615
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.91369
PM7_Total_Energy_ev	-1680.50618
PM7_Electronic_Energy_ev	-8096.7743
PM7_Dipole_Debye	4.0278
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.459
PM7_LUMO_Energy_ev	-0.18
PM7_COSMO_Area_square_ang	161.8
PM7_COSMO_Volue_cubic_ang	159.13
PM7_Electron_Affinity_ev	0.18
PM7_Ionization_Energy_ev	9.459
PM7_Energy_Gap_ev	9.279
PM7_Global_Hardness_ev	4.6395
PM7_Global_Softness_ev	0.21554046772281496
PM7_Chemical_Potential_ev	-4.8195
PM7_Electronigativity_ev	4.8195
PM7_Back_Donation_Energy_ev	-1.159875
PM7_Electrophilicity_ev	2.50324175557711
OPENEYE_Name	6,7-dihydro-5~{H}-benzofuran-4-one
SMILES	c1coc2c1C(=O)CCC2
Canonical_SMILES	O=C1CCCc2c1cco2
InChI	1/C8H8O2/c9-7-2-1-3-8-6(7)4-5-10-8/h4-5H,1-3H2
InChI_3D	1S/C8H8O2/c9-7-2-1-3-8-6(7)4-5-10-8/h4-5H,1-3H2
AuxInfo	1/0/N:8,7,6,1,2,3,5,4,9,10/rA:18nCCCCCCCCOOHHHHHHHH/rB:d1;s1;d3;s3;s4;s5;s6s7;d5;s2s4;s1;s2;s6;s6;s7;s7;s8;s8;/rC:2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;.868,-.4978,0;.868,1.5138,0;;0,1.0058,0;.8675,-1.4978,0;2.6938,1.3169,0;2.8483,-.788,0;3.7858,.5023,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.918,0;-.1729,1.475,0;
Duplicates	ChEBI194769
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194769.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194769.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194769.sdf