CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2373 (569)

Formula C₁₀H₈O₄

MW 192.17

InChIKey DNQLVCZXYPFUHF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.63

logP 1.4973

PSA 56.51

MR 47.367

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.14905

PM7_Total_Energy_ev -2515.33084

PM7_Electronic_Energy_ev -13334.21704

PM7_Dipole_Debye 3.36992

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.878

PM7_LUMO_Energy_ev -1.861

PM7_COSMO_Area_square_ang 209.31

PM7_COSMO_Volue_cubic_ang 212.22

PM7_Electron_Affinity_ev 1.861

PM7_Ionization_Energy_ev 9.878

PM7_Energy_Gap_ev 8.017

PM7_Global_Hardness_ev 4.0085

PM7_Global_Softness_ev 0.24946987651241112

PM7_Chemical_Potential_ev -5.8695

PM7_Electronigativity_ev 5.8695

PM7_Back_Donation_Energy_ev -1.002125

PM7_Electrophilicity_ev 4.29724713109642

OPENEYE_Name 6-methoxy-2-methyl-benzofuran-4,7-dione

SMILES c1c2c(oc1C)C(=O)C(=CC2=O)OC

Canonical_SMILES COC1=CC(=O)c2c(C1=O)oc(c2)C

InChI 1/C10H8O4/c1-5-3-6-7(11)4-8(13-2)9(12)10(6)14-5/h3-4H,1-2H3

InChI_3D 1S/C10H8O4/c1-5-3-6-7(11)4-8(13-2)9(12)10(6)14-5/h3-4H,1-2H3

AuxInfo 1/0/N:9,10,1,5,4,2,6,8,7,3,11,12,14,13/rA:22nCCCCCCCCCCOOOOHHHHHHHH/rB:s1;d2;d1;;s2s5;s3;d5s7;s4;;d6;d7;s3s4;s8s10;s1;s5;s9;s9;s9;s10;s10;s10;/rC:2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;;.868,-.4978,0;.868,1.5138,0;0,1.0058,0;4.2858,.5024,0;-.8705,2.5032,0;.8675,-1.4978,0;.868,2.5138,0;2.6938,1.3169,0;-.8675,1.5032,0;2.8483,-.788,0;-.4327,-.2506,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;-.3705,2.5047,0;-1.3705,2.5018,0;-.8719,3.0032,0;

Duplicates ChEBI2373

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2373.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2373.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2373.sdf

Formula	C₁₀H₈O₄
MW	192.17
InChIKey	DNQLVCZXYPFUHF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.63
logP	1.4973
PSA	56.51
MR	47.367
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.14905
PM7_Total_Energy_ev	-2515.33084
PM7_Electronic_Energy_ev	-13334.21704
PM7_Dipole_Debye	3.36992
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.878
PM7_LUMO_Energy_ev	-1.861
PM7_COSMO_Area_square_ang	209.31
PM7_COSMO_Volue_cubic_ang	212.22
PM7_Electron_Affinity_ev	1.861
PM7_Ionization_Energy_ev	9.878
PM7_Energy_Gap_ev	8.017
PM7_Global_Hardness_ev	4.0085
PM7_Global_Softness_ev	0.24946987651241112
PM7_Chemical_Potential_ev	-5.8695
PM7_Electronigativity_ev	5.8695
PM7_Back_Donation_Energy_ev	-1.002125
PM7_Electrophilicity_ev	4.29724713109642
OPENEYE_Name	6-methoxy-2-methyl-benzofuran-4,7-dione
SMILES	c1c2c(oc1C)C(=O)C(=CC2=O)OC
Canonical_SMILES	COC1=CC(=O)c2c(C1=O)oc(c2)C
InChI	1/C10H8O4/c1-5-3-6-7(11)4-8(13-2)9(12)10(6)14-5/h3-4H,1-2H3
InChI_3D	1S/C10H8O4/c1-5-3-6-7(11)4-8(13-2)9(12)10(6)14-5/h3-4H,1-2H3
AuxInfo	1/0/N:9,10,1,5,4,2,6,8,7,3,11,12,14,13/rA:22nCCCCCCCCCCOOOOHHHHHHHH/rB:s1;d2;d1;;s2s5;s3;d5s7;s4;;d6;d7;s3s4;s8s10;s1;s5;s9;s9;s9;s10;s10;s10;/rC:2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;;.868,-.4978,0;.868,1.5138,0;0,1.0058,0;4.2858,.5024,0;-.8705,2.5032,0;.8675,-1.4978,0;.868,2.5138,0;2.6938,1.3169,0;-.8675,1.5032,0;2.8483,-.788,0;-.4327,-.2506,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;-.3705,2.5047,0;-1.3705,2.5018,0;-.8719,3.0032,0;
Duplicates	ChEBI2373
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2373.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2373.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2373.sdf