CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36605 (11900)

Formula C₈H₄O₃

MW 148.12

InChIKey LGRFSURHDFAFJT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 16

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.14

logP 0.9972

PSA 43.37

MR 36.188

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.53105

PM7_Total_Energy_ev -1921.38575

PM7_Electronic_Energy_ev -8720.35052

PM7_Dipole_Debye 5.47401

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -10.947

PM7_LUMO_Energy_ev -1.801

PM7_COSMO_Area_square_ang 161.05

PM7_COSMO_Volue_cubic_ang 158.11

PM7_Electron_Affinity_ev 1.801

PM7_Ionization_Energy_ev 10.947

PM7_Energy_Gap_ev 9.146

PM7_Global_Hardness_ev 4.573

PM7_Global_Softness_ev 0.21867483052700634

PM7_Chemical_Potential_ev -6.374

PM7_Electronigativity_ev 6.374

PM7_Back_Donation_Energy_ev -1.14325

PM7_Electrophilicity_ev 4.442146949486114

OPENEYE_Name isobenzofuran-1,3-dione

SMILES c1ccc2c(c1)C(=O)OC2=O

Canonical_SMILES O=C1OC(=O)c2c1cccc2

InChI 1/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H

InChI_3D 1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:15nCCCCCCCCOOOHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;d7;d8;s7s8;s1;s2;s3;s4;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;2.6938,.311,0;2.6938,-1.3184,0;3.0029,1.262,0;3.0028,-2.2695,0;3.2858,-.5036,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;

Duplicates ChEBI36605

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36605.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36605.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36605.sdf

Formula	C₈H₄O₃
MW	148.12
InChIKey	LGRFSURHDFAFJT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	16
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.14
logP	0.9972
PSA	43.37
MR	36.188
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.53105
PM7_Total_Energy_ev	-1921.38575
PM7_Electronic_Energy_ev	-8720.35052
PM7_Dipole_Debye	5.47401
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-10.947
PM7_LUMO_Energy_ev	-1.801
PM7_COSMO_Area_square_ang	161.05
PM7_COSMO_Volue_cubic_ang	158.11
PM7_Electron_Affinity_ev	1.801
PM7_Ionization_Energy_ev	10.947
PM7_Energy_Gap_ev	9.146
PM7_Global_Hardness_ev	4.573
PM7_Global_Softness_ev	0.21867483052700634
PM7_Chemical_Potential_ev	-6.374
PM7_Electronigativity_ev	6.374
PM7_Back_Donation_Energy_ev	-1.14325
PM7_Electrophilicity_ev	4.442146949486114
OPENEYE_Name	isobenzofuran-1,3-dione
SMILES	c1ccc2c(c1)C(=O)OC2=O
Canonical_SMILES	O=C1OC(=O)c2c1cccc2
InChI	1/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H
InChI_3D	1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:15nCCCCCCCCOOOHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;d7;d8;s7s8;s1;s2;s3;s4;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;2.6938,.311,0;2.6938,-1.3184,0;3.0029,1.262,0;3.0028,-2.2695,0;3.2858,-.5036,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;
Duplicates	ChEBI36605
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36605.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36605.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36605.sdf