CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38085 (12250)

Formula C₈H₆O₂

MW 134.13

InChIKey WNZQDUSMALZDQF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 17

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 1.31

logP 1.357

PSA 26.3

MR 35.7665

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.76588

PM7_Total_Energy_ev -1653.58973

PM7_Electronic_Energy_ev -7618.11329

PM7_Dipole_Debye 5.05946

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.272

PM7_LUMO_Energy_ev -0.865

PM7_COSMO_Area_square_ang 157.1

PM7_COSMO_Volue_cubic_ang 152.55

PM7_Electron_Affinity_ev 0.865

PM7_Ionization_Energy_ev 10.272

PM7_Energy_Gap_ev 9.407

PM7_Global_Hardness_ev 4.7035

PM7_Global_Softness_ev 0.21260763261401083

PM7_Chemical_Potential_ev -5.5685

PM7_Electronigativity_ev 5.5685

PM7_Back_Donation_Energy_ev -1.175875

PM7_Electrophilicity_ev 3.296289172956309

OPENEYE_Name 3~{H}-isobenzofuran-1-one

SMILES c1ccc2c(c1)C(=O)OC2

Canonical_SMILES O=C1OCc2c1cccc2

InChI 1/C8H6O2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4H,5H2

InChI_3D 1S/C8H6O2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4H,5H2

AuxInfo 1/0/N:2,1,4,3,8,6,5,7,9,10/rA:16nCCCCCCCCOOHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;d7;s7s8;s1;s2;s3;s4;s8;s8;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;2.6938,-.3126,0;2.6938,1.3168,0;3.0028,-1.2637,0;3.2858,.5022,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;2.4905,1.7736,0;3.1268,1.5668,0;

Duplicates ChEBI38085

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38085.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38085.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38085.sdf

Formula	C₈H₆O₂
MW	134.13
InChIKey	WNZQDUSMALZDQF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	17
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	1.31
logP	1.357
PSA	26.3
MR	35.7665
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.76588
PM7_Total_Energy_ev	-1653.58973
PM7_Electronic_Energy_ev	-7618.11329
PM7_Dipole_Debye	5.05946
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.272
PM7_LUMO_Energy_ev	-0.865
PM7_COSMO_Area_square_ang	157.1
PM7_COSMO_Volue_cubic_ang	152.55
PM7_Electron_Affinity_ev	0.865
PM7_Ionization_Energy_ev	10.272
PM7_Energy_Gap_ev	9.407
PM7_Global_Hardness_ev	4.7035
PM7_Global_Softness_ev	0.21260763261401083
PM7_Chemical_Potential_ev	-5.5685
PM7_Electronigativity_ev	5.5685
PM7_Back_Donation_Energy_ev	-1.175875
PM7_Electrophilicity_ev	3.296289172956309
OPENEYE_Name	3~{H}-isobenzofuran-1-one
SMILES	c1ccc2c(c1)C(=O)OC2
Canonical_SMILES	O=C1OCc2c1cccc2
InChI	1/C8H6O2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4H,5H2
InChI_3D	1S/C8H6O2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4H,5H2
AuxInfo	1/0/N:2,1,4,3,8,6,5,7,9,10/rA:16nCCCCCCCCOOHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;d7;s7s8;s1;s2;s3;s4;s8;s8;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;2.6938,-.3126,0;2.6938,1.3168,0;3.0028,-1.2637,0;3.2858,.5022,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;2.4905,1.7736,0;3.1268,1.5668,0;
Duplicates	ChEBI38085
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38085.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38085.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038000-0000038249/ChEBI38085.sdf