CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48707_t0 (14097)

Formula C₁₃H₁₄O₅

MW 250.25

InChIKey CQIUKKVOEOPUDV-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.02

logP 1.721

PSA 83.83

MR 63.5836

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -198.42821

PM7_Total_Energy_ev -3262.56808

PM7_Electronic_Energy_ev -21212.91736

PM7_Dipole_Debye 9.00776

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.636

PM7_LUMO_Energy_ev -1.523

PM7_COSMO_Area_square_ang 250.2

PM7_COSMO_Volue_cubic_ang 280.7

PM7_Electron_Affinity_ev 1.523

PM7_Ionization_Energy_ev 9.636

PM7_Energy_Gap_ev 8.113

PM7_Global_Hardness_ev 4.0565

PM7_Global_Softness_ev 0.24651793417971157

PM7_Chemical_Potential_ev -5.5795

PM7_Electronigativity_ev 5.5795

PM7_Back_Donation_Energy_ev -1.014125

PM7_Electrophilicity_ev 3.837152748674966

OPENEYE_Name (3~{R},4~{S})-8-hydroxy-3,4,5-trimethyl-6-oxo-3,4-dihydroisochromene-7-carboxylic acid

SMILES C1=C2C(=C(C(=O)C(=C2O)C(=O)O)C)C(C(O1)C)C

Canonical_SMILES C[C@H]1OC=C2C(=C(C)C(=O)C(=C2O)C(=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/h4-5,7,15H,1-3H3,(H,16,17)/f/h16H

InChI_3D 1S/C13H14O5/c1-5-7(3)18-4-8-9(5)6(2)11(14)10(12(8)15)13(16)17/h4-5,7,15H,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:12,11,13,1,9,5,10,2,4,3,7,6,8,14,17,18,15,16/rA:32cCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:d1;;s2;d4;s2d3;s3s5;s3;s4;s9;s5;s9;s10;d7;d8;s1s10;s6;s8;s1;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s17;s18;/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;.4345,2.7636,0;-2.1658,1.2492,0;

Duplicates ChEBI48707_t0;ChEBI48712_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48707_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48707_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48707_t0.sdf

Formula	C₁₃H₁₄O₅
MW	250.25
InChIKey	CQIUKKVOEOPUDV-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.02
logP	1.721
PSA	83.83
MR	63.5836
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-198.42821
PM7_Total_Energy_ev	-3262.56808
PM7_Electronic_Energy_ev	-21212.91736
PM7_Dipole_Debye	9.00776
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.636
PM7_LUMO_Energy_ev	-1.523
PM7_COSMO_Area_square_ang	250.2
PM7_COSMO_Volue_cubic_ang	280.7
PM7_Electron_Affinity_ev	1.523
PM7_Ionization_Energy_ev	9.636
PM7_Energy_Gap_ev	8.113
PM7_Global_Hardness_ev	4.0565
PM7_Global_Softness_ev	0.24651793417971157
PM7_Chemical_Potential_ev	-5.5795
PM7_Electronigativity_ev	5.5795
PM7_Back_Donation_Energy_ev	-1.014125
PM7_Electrophilicity_ev	3.837152748674966
OPENEYE_Name	(3~{R},4~{S})-8-hydroxy-3,4,5-trimethyl-6-oxo-3,4-dihydroisochromene-7-carboxylic acid
SMILES	C1=C2C(=C(C(=O)C(=C2O)C(=O)O)C)C(C(O1)C)C
Canonical_SMILES	C[C@H]1OC=C2C(=C(C)C(=O)C(=C2O)C(=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/h4-5,7,15H,1-3H3,(H,16,17)/f/h16H
InChI_3D	1S/C13H14O5/c1-5-7(3)18-4-8-9(5)6(2)11(14)10(12(8)15)13(16)17/h4-5,7,15H,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:12,11,13,1,9,5,10,2,4,3,7,6,8,14,17,18,15,16/rA:32cCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:d1;;s2;d4;s2d3;s3s5;s3;s4;s9;s5;s9;s10;d7;d8;s1s10;s6;s8;s1;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s17;s18;/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;.4345,2.7636,0;-2.1658,1.2492,0;
Duplicates	ChEBI48707_t0;ChEBI48712_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48707_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48707_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48707_t0.sdf