CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9239 (4183)

Formula C₁₁H₈O₄

MW 204.18

InChIKey ZKEVGLUAKGKGMO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 25

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

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 1.56

logP 1.3468

PSA 52.6

MR 49.2415

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.562

PM7_Total_Energy_ev -2639.72575

PM7_Electronic_Energy_ev -14927.90012

PM7_Dipole_Debye 6.2298

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.689

PM7_LUMO_Energy_ev -1.262

PM7_COSMO_Area_square_ang 210.6

PM7_COSMO_Volue_cubic_ang 222.78

PM7_Electron_Affinity_ev 1.262

PM7_Ionization_Energy_ev 10.689

PM7_Energy_Gap_ev 9.427

PM7_Global_Hardness_ev 4.7135

PM7_Global_Softness_ev 0.21215657154980375

PM7_Chemical_Potential_ev -5.9755

PM7_Electronigativity_ev 5.9755

PM7_Back_Donation_Energy_ev -1.178375

PM7_Electrophilicity_ev 3.7876949453696827

OPENEYE_Name (3~{S})-spiro[isobenzofuran-3,5'-tetrahydrofuran]-1,2'-dione

SMILES c1ccc2c(c1)C(=O)OC23CCC(=O)O3

Canonical_SMILES O=C1CC[C@]2(O1)OC(=O)c1c2cccc1

InChI 1/C11H8O4/c12-9-5-6-11(14-9)8-4-2-1-3-7(8)10(13)15-11/h1-4H,5-6H2

InChI_3D 1S/C11H8O4/c12-9-5-6-11(14-9)8-4-2-1-3-7(8)10(13)15-11/h1-4H,5-6H2/t11-/m0/s1

AuxInfo 1/0/N:1,2,3,4,9,10,5,6,8,7,11,13,12,15,14/rA:23cCCCCCCCCCCCOOOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;s9;s6s10;d7;d8;s7s11;s8s11;s1;s2;s3;s4;s9;s9;s10;s10;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;1.5,-.866,0;1,-1.7321,0;2.4781,-1.0739,0;.8601,-3.8765,0;1.8383,-4.0844,0;2.3383,-3.2183,0;1.6691,-2.4752,0;3.2213,-.4048,0;.117,-4.5456,0;2.5827,-2.0685,0;.7556,-2.8819,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;2.295,-4.2877,0;1.6838,-4.5599,0;2.6728,-2.8468,0;2.7428,-3.5122,0;

Duplicates ChEBI9239

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9239.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9239.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9239.sdf

Formula	C₁₁H₈O₄
MW	204.18
InChIKey	ZKEVGLUAKGKGMO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	25
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
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	1.56
logP	1.3468
PSA	52.6
MR	49.2415
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.562
PM7_Total_Energy_ev	-2639.72575
PM7_Electronic_Energy_ev	-14927.90012
PM7_Dipole_Debye	6.2298
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.689
PM7_LUMO_Energy_ev	-1.262
PM7_COSMO_Area_square_ang	210.6
PM7_COSMO_Volue_cubic_ang	222.78
PM7_Electron_Affinity_ev	1.262
PM7_Ionization_Energy_ev	10.689
PM7_Energy_Gap_ev	9.427
PM7_Global_Hardness_ev	4.7135
PM7_Global_Softness_ev	0.21215657154980375
PM7_Chemical_Potential_ev	-5.9755
PM7_Electronigativity_ev	5.9755
PM7_Back_Donation_Energy_ev	-1.178375
PM7_Electrophilicity_ev	3.7876949453696827
OPENEYE_Name	(3~{S})-spiro[isobenzofuran-3,5'-tetrahydrofuran]-1,2'-dione
SMILES	c1ccc2c(c1)C(=O)OC23CCC(=O)O3
Canonical_SMILES	O=C1CC[C@]2(O1)OC(=O)c1c2cccc1
InChI	1/C11H8O4/c12-9-5-6-11(14-9)8-4-2-1-3-7(8)10(13)15-11/h1-4H,5-6H2
InChI_3D	1S/C11H8O4/c12-9-5-6-11(14-9)8-4-2-1-3-7(8)10(13)15-11/h1-4H,5-6H2/t11-/m0/s1
AuxInfo	1/0/N:1,2,3,4,9,10,5,6,8,7,11,13,12,15,14/rA:23cCCCCCCCCCCCOOOOHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;s9;s6s10;d7;d8;s7s11;s8s11;s1;s2;s3;s4;s9;s9;s10;s10;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;1.5,-.866,0;1,-1.7321,0;2.4781,-1.0739,0;.8601,-3.8765,0;1.8383,-4.0844,0;2.3383,-3.2183,0;1.6691,-2.4752,0;3.2213,-.4048,0;.117,-4.5456,0;2.5827,-2.0685,0;.7556,-2.8819,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;2.295,-4.2877,0;1.6838,-4.5599,0;2.6728,-2.8468,0;2.7428,-3.5122,0;
Duplicates	ChEBI9239
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9239.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9239.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9239.sdf