CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35261 (11497)

Formula C₈H₆O

MW 118.13

InChIKey UXGVMFHEKMGWMA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 9

Number_Rings 2

Number_Bonds 16

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.97

logP 2.4328

PSA 13.14

MR 36.214

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.55889

PM7_Total_Energy_ev -1356.86478

PM7_Electronic_Energy_ev -6155.60089

PM7_Dipole_Debye 0.09211

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -8.269

PM7_LUMO_Energy_ev -0.791

PM7_COSMO_Area_square_ang 147.33

PM7_COSMO_Volue_cubic_ang 142.73

PM7_Electron_Affinity_ev 0.791

PM7_Ionization_Energy_ev 8.269

PM7_Energy_Gap_ev 7.478

PM7_Global_Hardness_ev 3.739

PM7_Global_Softness_ev 0.2674511901577962

PM7_Chemical_Potential_ev -4.53

PM7_Electronigativity_ev 4.53

PM7_Back_Donation_Energy_ev -0.93475

PM7_Electrophilicity_ev 2.7441695640545603

OPENEYE_Name isobenzofuran

SMILES c1ccc2cocc2c1

Canonical_SMILES c1ccc2c(c1)coc2

InChI 1/C8H6O/c1-2-4-8-6-9-5-7(8)3-1/h1-6H

InChI_3D 1S/C8H6O/c1-2-4-8-6-9-5-7(8)3-1/h1-6H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9/E:(1,2)(3,4)(5,6)(7,8)/rA:15nCCCCCCCCOHHHHHH/rB:s1;d1;d2;;;s3d5;s4d6s7;s5s6;s1;s2;s3;s4;s5;s6;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;2.8483,.7865,0;2.8483,-1.7939,0;

Duplicates ChEBI35261

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35261.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35261.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35261.sdf

Formula	C₈H₆O
MW	118.13
InChIKey	UXGVMFHEKMGWMA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	9
Number_Rings	2
Number_Bonds	16
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.97
logP	2.4328
PSA	13.14
MR	36.214
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.55889
PM7_Total_Energy_ev	-1356.86478
PM7_Electronic_Energy_ev	-6155.60089
PM7_Dipole_Debye	0.09211
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-8.269
PM7_LUMO_Energy_ev	-0.791
PM7_COSMO_Area_square_ang	147.33
PM7_COSMO_Volue_cubic_ang	142.73
PM7_Electron_Affinity_ev	0.791
PM7_Ionization_Energy_ev	8.269
PM7_Energy_Gap_ev	7.478
PM7_Global_Hardness_ev	3.739
PM7_Global_Softness_ev	0.2674511901577962
PM7_Chemical_Potential_ev	-4.53
PM7_Electronigativity_ev	4.53
PM7_Back_Donation_Energy_ev	-0.93475
PM7_Electrophilicity_ev	2.7441695640545603
OPENEYE_Name	isobenzofuran
SMILES	c1ccc2cocc2c1
Canonical_SMILES	c1ccc2c(c1)coc2
InChI	1/C8H6O/c1-2-4-8-6-9-5-7(8)3-1/h1-6H
InChI_3D	1S/C8H6O/c1-2-4-8-6-9-5-7(8)3-1/h1-6H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9/E:(1,2)(3,4)(5,6)(7,8)/rA:15nCCCCCCCCOHHHHHH/rB:s1;d1;d2;;;s3d5;s4d6s7;s5s6;s1;s2;s3;s4;s5;s6;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;2.6938,.311,0;2.6938,-1.3184,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;2.8483,.7865,0;2.8483,-1.7939,0;
Duplicates	ChEBI35261
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35261.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35261.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35261.sdf