CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192525_s0 (106087)

Formula C₁₁H₉O₅

MW 221.19

InChIKey POPKYYDFBOZZGX-ROAGCQBFNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 26

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.1

logP 1.1918

PSA 83.83

MR 54.3628

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -227.33369

PM7_Total_Energy_ev -2951.18405

PM7_Electronic_Energy_ev -16751.17853

PM7_Dipole_Debye 18.51812

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.937

PM7_LUMO_Energy_ev 2.321

PM7_COSMO_Area_square_ang 226.21

PM7_COSMO_Volue_cubic_ang 237.54

PM7_Electron_Affinity_ev -2.321

PM7_Ionization_Energy_ev 4.937

PM7_Energy_Gap_ev 7.258

PM7_Global_Hardness_ev 3.629

PM7_Global_Softness_ev 0.27555800496004407

PM7_Chemical_Potential_ev -1.308

PM7_Electronigativity_ev 1.308

PM7_Back_Donation_Energy_ev -0.90725

PM7_Electrophilicity_ev 0.23572113529898042

OPENEYE_Name (3~{R})-8-hydroxy-3-methyl-1-oxo-isochromane-7-carboxylate

SMILES c1cc2c(c(c1C(=O)[O-])O)C(=O)OC(C2)C

Canonical_SMILES C[C@H]1OC(=O)c2c(C1)ccc(c2O)C(=O)O

InChI 1/C11H10O5/c1-5-4-6-2-3-7(10(13)14)9(12)8(6)11(15)16-5/h2-3,5,12H,4H2,1H3,(H,13,14)/p-1/fC11H9O5/q-1

InChI_3D 1S/C11H10O5/c1-5-4-6-2-3-7(10(13)14)9(12)8(6)11(15)16-5/h2-3,5,12H,4H2,1H3,(H,13,14)/t5-/m1/s1

AuxInfo 1/1/N:11,2,1,9,10,5,4,3,6,8,7,16,12,14,13,15/E:(13,14)/F:m/E:m/rA:25cCCCCCCCCCCCO-OOOOHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s3;s4;s5;s9;s10;s8;d7;d8;s7s10;s6;s1;s2;s9;s9;s10;s11;s11;s11;s16;/rC:;.868,-.4978,0;1.7374,1.0057,0;0,1.0057,0;1.736,-.0012,0;.868,1.5138,0;2.6052,1.5109,0;-.8675,1.5031,0;2.6026,-.5032,0;3.4761,-.0036,0;5.2002,.2965,0;-1.732,1.0005,0;2.6051,2.5109,0;-.8705,2.5031,0;3.4774,1.0034,0;.8676,2.5138,0;-.4327,-.2506,0;.8677,-.9978,0;2.9228,-.8872,0;2.2803,-.8855,0;3.6456,-.474,0;5.1144,.7891,0;5.2859,-.1961,0;5.6928,.3822,0;.4345,2.7636,0;

Duplicates ChEBI192525_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192525_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192525_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192525_s0.sdf

Formula	C₁₁H₉O₅
MW	221.19
InChIKey	POPKYYDFBOZZGX-ROAGCQBFNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	26
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.1
logP	1.1918
PSA	83.83
MR	54.3628
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-227.33369
PM7_Total_Energy_ev	-2951.18405
PM7_Electronic_Energy_ev	-16751.17853
PM7_Dipole_Debye	18.51812
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.937
PM7_LUMO_Energy_ev	2.321
PM7_COSMO_Area_square_ang	226.21
PM7_COSMO_Volue_cubic_ang	237.54
PM7_Electron_Affinity_ev	-2.321
PM7_Ionization_Energy_ev	4.937
PM7_Energy_Gap_ev	7.258
PM7_Global_Hardness_ev	3.629
PM7_Global_Softness_ev	0.27555800496004407
PM7_Chemical_Potential_ev	-1.308
PM7_Electronigativity_ev	1.308
PM7_Back_Donation_Energy_ev	-0.90725
PM7_Electrophilicity_ev	0.23572113529898042
OPENEYE_Name	(3~{R})-8-hydroxy-3-methyl-1-oxo-isochromane-7-carboxylate
SMILES	c1cc2c(c(c1C(=O)[O-])O)C(=O)OC(C2)C
Canonical_SMILES	C[C@H]1OC(=O)c2c(C1)ccc(c2O)C(=O)O
InChI	1/C11H10O5/c1-5-4-6-2-3-7(10(13)14)9(12)8(6)11(15)16-5/h2-3,5,12H,4H2,1H3,(H,13,14)/p-1/fC11H9O5/q-1
InChI_3D	1S/C11H10O5/c1-5-4-6-2-3-7(10(13)14)9(12)8(6)11(15)16-5/h2-3,5,12H,4H2,1H3,(H,13,14)/t5-/m1/s1
AuxInfo	1/1/N:11,2,1,9,10,5,4,3,6,8,7,16,12,14,13,15/E:(13,14)/F:m/E:m/rA:25cCCCCCCCCCCCO-OOOOHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s3;s4;s5;s9;s10;s8;d7;d8;s7s10;s6;s1;s2;s9;s9;s10;s11;s11;s11;s16;/rC:;.868,-.4978,0;1.7374,1.0057,0;0,1.0057,0;1.736,-.0012,0;.868,1.5138,0;2.6052,1.5109,0;-.8675,1.5031,0;2.6026,-.5032,0;3.4761,-.0036,0;5.2002,.2965,0;-1.732,1.0005,0;2.6051,2.5109,0;-.8705,2.5031,0;3.4774,1.0034,0;.8676,2.5138,0;-.4327,-.2506,0;.8677,-.9978,0;2.9228,-.8872,0;2.2803,-.8855,0;3.6456,-.474,0;5.1144,.7891,0;5.2859,-.1961,0;5.6928,.3822,0;.4345,2.7636,0;
Duplicates	ChEBI192525_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192525_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192525_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192525_s0.sdf