CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178338 (94469)

Formula C₈H₆O₃

MW 150.13

InChIKey ULEKGOXADQVOIF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 18

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.38

logP 0.9844

PSA 35.53

MR 37.512

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.63207

PM7_Total_Energy_ev -1948.55728

PM7_Electronic_Energy_ev -9206.71051

PM7_Dipole_Debye 3.16883

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.482

PM7_LUMO_Energy_ev -0.449

PM7_COSMO_Area_square_ang 166.8

PM7_COSMO_Volue_cubic_ang 163.62

PM7_Electron_Affinity_ev 0.449

PM7_Ionization_Energy_ev 9.482

PM7_Energy_Gap_ev 9.033

PM7_Global_Hardness_ev 4.5165

PM7_Global_Softness_ev 0.2214103841470165

PM7_Chemical_Potential_ev -4.9655

PM7_Electronigativity_ev 4.9655

PM7_Back_Donation_Energy_ev -1.129125

PM7_Electrophilicity_ev 2.7295682774272114

OPENEYE_Name 1,4-benzodioxin-3-one

SMILES c1ccc2c(c1)OC(=O)CO2

Canonical_SMILES O=C1COc2c(O1)cccc2

InChI 1/C8H6O3/c9-8-5-10-6-3-1-2-4-7(6)11-8/h1-4H,5H2

InChI_3D 1S/C8H6O3/c9-8-5-10-6-3-1-2-4-7(6)11-8/h1-4H,5H2

AuxInfo 1/0/N:2,1,4,3,8,6,5,7,9,11,10/rA:17nCCCCCCCCOOOHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;d7;s5s7;s6s8;s1;s2;s3;s4;s8;s8;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;3.4748,.0022,0;3.4735,1.0079,0;4.3408,-.4979,0;2.6038,-.4989,0;2.6012,1.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.6445,1.4777,0;3.966,.9214,0;

Duplicates ChEBI178338

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178338.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178338.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178338.sdf

Formula	C₈H₆O₃
MW	150.13
InChIKey	ULEKGOXADQVOIF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	18
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.38
logP	0.9844
PSA	35.53
MR	37.512
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.63207
PM7_Total_Energy_ev	-1948.55728
PM7_Electronic_Energy_ev	-9206.71051
PM7_Dipole_Debye	3.16883
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.482
PM7_LUMO_Energy_ev	-0.449
PM7_COSMO_Area_square_ang	166.8
PM7_COSMO_Volue_cubic_ang	163.62
PM7_Electron_Affinity_ev	0.449
PM7_Ionization_Energy_ev	9.482
PM7_Energy_Gap_ev	9.033
PM7_Global_Hardness_ev	4.5165
PM7_Global_Softness_ev	0.2214103841470165
PM7_Chemical_Potential_ev	-4.9655
PM7_Electronigativity_ev	4.9655
PM7_Back_Donation_Energy_ev	-1.129125
PM7_Electrophilicity_ev	2.7295682774272114
OPENEYE_Name	1,4-benzodioxin-3-one
SMILES	c1ccc2c(c1)OC(=O)CO2
Canonical_SMILES	O=C1COc2c(O1)cccc2
InChI	1/C8H6O3/c9-8-5-10-6-3-1-2-4-7(6)11-8/h1-4H,5H2
InChI_3D	1S/C8H6O3/c9-8-5-10-6-3-1-2-4-7(6)11-8/h1-4H,5H2
AuxInfo	1/0/N:2,1,4,3,8,6,5,7,9,11,10/rA:17nCCCCCCCCOOOHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;d7;s5s7;s6s8;s1;s2;s3;s4;s8;s8;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;3.4748,.0022,0;3.4735,1.0079,0;4.3408,-.4979,0;2.6038,-.4989,0;2.6012,1.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.6445,1.4777,0;3.966,.9214,0;
Duplicates	ChEBI178338
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178338.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178338.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178338.sdf