CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08794 (8426)

Formula C₂₂H₁₆O₈

MW 408.36

InChIKey JCLHQFUTFHUXNN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.66

logP 3.0056

PSA 127.18

MR 107.731

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -242.1743

PM7_Total_Energy_ev -5279.43662

PM7_Electronic_Energy_ev -43167.35085

PM7_Dipole_Debye 8.71122

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.47

PM7_LUMO_Energy_ev -1.438

PM7_COSMO_Area_square_ang 378.09

PM7_COSMO_Volue_cubic_ang 442.49

PM7_Electron_Affinity_ev 1.438

PM7_Ionization_Energy_ev 9.47

PM7_Energy_Gap_ev 8.032

PM7_Global_Hardness_ev 4.016

PM7_Global_Softness_ev 0.24900398406374502

PM7_Chemical_Potential_ev -5.454

PM7_Electronigativity_ev 5.454

PM7_Back_Donation_Energy_ev -1.004

PM7_Electrophilicity_ev 3.703450697211155

OPENEYE_Name ethyl 2,2-bis(4-hydroxy-2-oxo-chromen-3-yl)acetate

SMILES c1ccc2c(c1)c(c(c(=O)o2)C(c3c(c4ccccc4oc3=O)O)C(=O)OCC)O

Canonical_SMILES CCOC(=O)C(c1c(=O)oc2c(c1O)cccc2)c1c(=O)oc2c(c1O)cccc2

InChI 1/C22H16O8/c1-2-28-20(25)15(16-18(23)11-7-3-5-9-13(11)29-21(16)26)17-19(24)12-8-4-6-10-14(12)30-22(17)27/h3-10,15,23-24H,2H2,1H3

InChI_3D 1S/C22H16O8/c1-2-28-20(25)15(16-18(23)11-7-3-5-9-13(11)29-21(16)26)17-19(24)12-8-4-6-10-14(12)30-22(17)27/h3-10,15,23-24H,2H2,1H3

AuxInfo 1/0/N:20,21,1,2,3,4,5,6,7,8,9,10,11,12,22,15,16,13,14,19,17,18,28,29,25,23,24,30,26,27/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(21,22)(23,24)(26,27)(29,30)/rA:46nCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10;d13;d14;s15;s16;;;s20;s15s16s19;d17;d18;d19;s11s17;s12s18;s13;s14;s19s21;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s20;s21;s21;s22;s28;s29;/rC:;7.579,-4.4028,0;0,1.0057,0;8.4527,-3.9046,0;.868,-.4978,0;6.7166,-3.8954,0;.868,1.5138,0;8.4641,-2.8989,0;1.736,-.0012,0;6.718,-2.8954,0;1.7374,1.0057,0;7.592,-2.3954,0;2.6026,-.5032,0;5.8527,-2.3912,0;3.4761,-.0036,0;5.854,-1.385,0;3.4774,1.0034,0;6.7281,-.885,0;4.8431,.3588,0;6.8477,2.0855,0;6.3454,1.2208,0;4.3408,-.5059,0;4.3446,1.5014,0;6.7311,.115,0;4.3454,1.2261,0;2.6052,1.5109,0;7.601,-1.3913,0;2.5998,-1.5032,0;4.9854,-2.889,0;5.8431,.3561,0;-.4327,-.2506,0;7.5756,-4.9028,0;-.4338,1.2544,0;8.8836,-4.1583,0;.8677,-.9978,0;6.2824,-4.1433,0;.8678,2.0138,0;8.8985,-2.6514,0;7.2801,1.8343,0;6.4154,2.3366,0;7.0989,2.5178,0;5.9131,1.4719,0;6.7778,.9696,0;4.0896,-.9383,0;3.0322,-1.7544,0;4.9841,-3.389,0;

Duplicates DB08794

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08794.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08794.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08794.sdf

Formula	C₂₂H₁₆O₈
MW	408.36
InChIKey	JCLHQFUTFHUXNN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.66
logP	3.0056
PSA	127.18
MR	107.731
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-242.1743
PM7_Total_Energy_ev	-5279.43662
PM7_Electronic_Energy_ev	-43167.35085
PM7_Dipole_Debye	8.71122
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.47
PM7_LUMO_Energy_ev	-1.438
PM7_COSMO_Area_square_ang	378.09
PM7_COSMO_Volue_cubic_ang	442.49
PM7_Electron_Affinity_ev	1.438
PM7_Ionization_Energy_ev	9.47
PM7_Energy_Gap_ev	8.032
PM7_Global_Hardness_ev	4.016
PM7_Global_Softness_ev	0.24900398406374502
PM7_Chemical_Potential_ev	-5.454
PM7_Electronigativity_ev	5.454
PM7_Back_Donation_Energy_ev	-1.004
PM7_Electrophilicity_ev	3.703450697211155
OPENEYE_Name	ethyl 2,2-bis(4-hydroxy-2-oxo-chromen-3-yl)acetate
SMILES	c1ccc2c(c1)c(c(c(=O)o2)C(c3c(c4ccccc4oc3=O)O)C(=O)OCC)O
Canonical_SMILES	CCOC(=O)C(c1c(=O)oc2c(c1O)cccc2)c1c(=O)oc2c(c1O)cccc2
InChI	1/C22H16O8/c1-2-28-20(25)15(16-18(23)11-7-3-5-9-13(11)29-21(16)26)17-19(24)12-8-4-6-10-14(12)30-22(17)27/h3-10,15,23-24H,2H2,1H3
InChI_3D	1S/C22H16O8/c1-2-28-20(25)15(16-18(23)11-7-3-5-9-13(11)29-21(16)26)17-19(24)12-8-4-6-10-14(12)30-22(17)27/h3-10,15,23-24H,2H2,1H3
AuxInfo	1/0/N:20,21,1,2,3,4,5,6,7,8,9,10,11,12,22,15,16,13,14,19,17,18,28,29,25,23,24,30,26,27/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(21,22)(23,24)(26,27)(29,30)/rA:46nCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10;d13;d14;s15;s16;;;s20;s15s16s19;d17;d18;d19;s11s17;s12s18;s13;s14;s19s21;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s20;s21;s21;s22;s28;s29;/rC:;7.579,-4.4028,0;0,1.0057,0;8.4527,-3.9046,0;.868,-.4978,0;6.7166,-3.8954,0;.868,1.5138,0;8.4641,-2.8989,0;1.736,-.0012,0;6.718,-2.8954,0;1.7374,1.0057,0;7.592,-2.3954,0;2.6026,-.5032,0;5.8527,-2.3912,0;3.4761,-.0036,0;5.854,-1.385,0;3.4774,1.0034,0;6.7281,-.885,0;4.8431,.3588,0;6.8477,2.0855,0;6.3454,1.2208,0;4.3408,-.5059,0;4.3446,1.5014,0;6.7311,.115,0;4.3454,1.2261,0;2.6052,1.5109,0;7.601,-1.3913,0;2.5998,-1.5032,0;4.9854,-2.889,0;5.8431,.3561,0;-.4327,-.2506,0;7.5756,-4.9028,0;-.4338,1.2544,0;8.8836,-4.1583,0;.8677,-.9978,0;6.2824,-4.1433,0;.8678,2.0138,0;8.8985,-2.6514,0;7.2801,1.8343,0;6.4154,2.3366,0;7.0989,2.5178,0;5.9131,1.4719,0;6.7778,.9696,0;4.0896,-.9383,0;3.0322,-1.7544,0;4.9841,-3.389,0;
Duplicates	DB08794
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08794.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08794.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08794.sdf