CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48707_t1 (14098)

Formula C₁₃H₁₂O₅

MW 248.23

InChIKey CBGDIJWINPWWJW-KEIKTYLXNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.73

logP 1.721

PSA 83.83

MR 63.5836

ABS 0.56

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.71605

PM7_Total_Energy_ev -3234.82199

PM7_Electronic_Energy_ev -20387.3299

PM7_Dipole_Debye 25.4959

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.348

PM7_LUMO_Energy_ev 6.05

PM7_COSMO_Area_square_ang 252.59

PM7_COSMO_Volue_cubic_ang 283.42

PM7_Electron_Affinity_ev -6.05

PM7_Ionization_Energy_ev 0.348

PM7_Energy_Gap_ev 6.398

PM7_Global_Hardness_ev 3.199

PM7_Global_Softness_ev 0.31259768677711786

PM7_Chemical_Potential_ev 2.851

PM7_Electronigativity_ev -2.851

PM7_Back_Donation_Energy_ev -0.79975

PM7_Electrophilicity_ev 1.270428415129728

OPENEYE_Name (3~{R},4~{S})-3,4,5-trimethyl-6-oxido-8-oxo-3,4-dihydroisochromene-7-carboxylate

SMILES C1=C2C(=C(C(=C(C2=O)C(=O)[O-])[O-])C)C(C(O1)C)C

Canonical_SMILES C[C@H]1OC=C2C(=C(C)C(=C(C2=O)C(=O)O)O)[C@@H]1C

InChI 1/C13H14O5/c1-5-7(3)18-4-8-9(5)6(2)11(14)10(12(8)15)13(16)17/h4-5,7,14H,1-3H3,(H,16,17)/p-2/fC13H12O5/h14h/q-2

InChI_3D 1S/C13H14O5/c1-5-7(3)18-4-8-9(5)6(2)11(14)10(12(8)15)13(16)17/h4-5,7,14H,1-3H3,(H,16,17)/t5-,7-/m1/s1

AuxInfo 1/1/N:12,11,13,1,9,5,10,2,4,3,7,6,8,14,17,15,18,16/E:(16,17)/F:m/E:m/rA:30cCCCCCCCCCCCCCO-OOOO-HHHHHHHHHHHH/rB:d1;;s2;d4;s2s3;d3s5;s3;s4;s9;s5;s9;s10;s7;d8;s1s10;d6;s8;s1;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:2.6052,1.5109,0;1.7374,1.0057,0;0,1.0057,0;1.736,-.0012,0;.868,-.4978,0;.868,1.5138,0;;-.8675,1.5031,0;2.6026,-.5032,0;3.4761,-.0036,0;.8675,-1.4978,0;3.7232,-1.8474,0;5.2002,.2965,0;-.8653,-.5013,0;-.8705,2.5031,0;3.4774,1.0034,0;.8676,2.5138,0;-1.732,1.0005,0;2.6051,2.0109,0;2.2803,-.8855,0;3.6456,-.474,0;1.3675,-1.4981,0;.3675,-1.4975,0;.8672,-1.9978,0;4.1072,-1.5272,0;3.3392,-2.1675,0;4.0434,-2.2314,0;5.2859,-.1961,0;5.1144,.7891,0;5.6928,.3822,0;

Duplicates ChEBI48707_t1;ChEBI48712_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48707_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48707_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48707_t1.sdf

Formula	C₁₃H₁₂O₅
MW	248.23
InChIKey	CBGDIJWINPWWJW-KEIKTYLXNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.73
logP	1.721
PSA	83.83
MR	63.5836
ABS	0.56
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.71605
PM7_Total_Energy_ev	-3234.82199
PM7_Electronic_Energy_ev	-20387.3299
PM7_Dipole_Debye	25.4959
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.348
PM7_LUMO_Energy_ev	6.05
PM7_COSMO_Area_square_ang	252.59
PM7_COSMO_Volue_cubic_ang	283.42
PM7_Electron_Affinity_ev	-6.05
PM7_Ionization_Energy_ev	0.348
PM7_Energy_Gap_ev	6.398
PM7_Global_Hardness_ev	3.199
PM7_Global_Softness_ev	0.31259768677711786
PM7_Chemical_Potential_ev	2.851
PM7_Electronigativity_ev	-2.851
PM7_Back_Donation_Energy_ev	-0.79975
PM7_Electrophilicity_ev	1.270428415129728
OPENEYE_Name	(3~{R},4~{S})-3,4,5-trimethyl-6-oxido-8-oxo-3,4-dihydroisochromene-7-carboxylate
SMILES	C1=C2C(=C(C(=C(C2=O)C(=O)[O-])[O-])C)C(C(O1)C)C
Canonical_SMILES	C[C@H]1OC=C2C(=C(C)C(=C(C2=O)C(=O)O)O)[C@@H]1C
InChI	1/C13H14O5/c1-5-7(3)18-4-8-9(5)6(2)11(14)10(12(8)15)13(16)17/h4-5,7,14H,1-3H3,(H,16,17)/p-2/fC13H12O5/h14h/q-2
InChI_3D	1S/C13H14O5/c1-5-7(3)18-4-8-9(5)6(2)11(14)10(12(8)15)13(16)17/h4-5,7,14H,1-3H3,(H,16,17)/t5-,7-/m1/s1
AuxInfo	1/1/N:12,11,13,1,9,5,10,2,4,3,7,6,8,14,17,15,18,16/E:(16,17)/F:m/E:m/rA:30cCCCCCCCCCCCCCO-OOOO-HHHHHHHHHHHH/rB:d1;;s2;d4;s2s3;d3s5;s3;s4;s9;s5;s9;s10;s7;d8;s1s10;d6;s8;s1;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:2.6052,1.5109,0;1.7374,1.0057,0;0,1.0057,0;1.736,-.0012,0;.868,-.4978,0;.868,1.5138,0;;-.8675,1.5031,0;2.6026,-.5032,0;3.4761,-.0036,0;.8675,-1.4978,0;3.7232,-1.8474,0;5.2002,.2965,0;-.8653,-.5013,0;-.8705,2.5031,0;3.4774,1.0034,0;.8676,2.5138,0;-1.732,1.0005,0;2.6051,2.0109,0;2.2803,-.8855,0;3.6456,-.474,0;1.3675,-1.4981,0;.3675,-1.4975,0;.8672,-1.9978,0;4.1072,-1.5272,0;3.3392,-2.1675,0;4.0434,-2.2314,0;5.2859,-.1961,0;5.1144,.7891,0;5.6928,.3822,0;
Duplicates	ChEBI48707_t1;ChEBI48712_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48707_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48707_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48707_t1.sdf