CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4320 (1695)

Formula C₂₀H₁₈O₈

MW 386.36

InChIKey QLFQDIADUIVNRF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.77

logP 2.3892

PSA 107.59

MR 98.8168

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -226.96306

PM7_Total_Energy_ev -5059.38385

PM7_Electronic_Energy_ev -38911.09087

PM7_Dipole_Debye 4.33598

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.893

PM7_LUMO_Energy_ev -1.019

PM7_COSMO_Area_square_ang 380.66

PM7_COSMO_Volue_cubic_ang 419.69

PM7_Electron_Affinity_ev 1.019

PM7_Ionization_Energy_ev 8.893

PM7_Energy_Gap_ev 7.874

PM7_Global_Hardness_ev 3.937

PM7_Global_Softness_ev 0.254000508001016

PM7_Chemical_Potential_ev -4.956

PM7_Electronigativity_ev 4.956

PM7_Back_Donation_Energy_ev -0.98425

PM7_Electrophilicity_ev 3.1193721107442216

OPENEYE_Name (2~{R},3~{R})-3-(4-hydroxy-3,5-dimethoxy-phenyl)-2-(hydroxymethyl)-2,3-dihydropyrano[2,3-f][1,4]benzodioxin-9-one

SMILES c1cc2c(c3c1ccc(=O)o3)OC(C(O2)c4cc(c(c(c4)OC)O)OC)CO

Canonical_SMILES OC[C@H]1Oc2c(O[C@@H]1c1cc(OC)c(c(c1)OC)O)ccc1c2oc(=O)cc1

InChI 1/C20H18O8/c1-24-13-7-11(8-14(25-2)17(13)23)18-15(9-21)27-20-12(26-18)5-3-10-4-6-16(22)28-19(10)20/h3-8,15,18,21,23H,9H2,1-2H3

InChI_3D 1S/C20H18O8/c1-24-13-7-11(8-14(25-2)17(13)23)18-15(9-21)27-20-12(26-18)5-3-10-4-6-16(22)28-19(10)20/h3-8,15,18,21,23H,9H2,1-2H3/t15-,18-/m1/s1

AuxInfo 1/0/N:18,19,1,13,2,14,3,4,20,5,6,7,10,11,17,15,12,16,8,9,26,21,25,27,28,23,24,22/E:(1,2)(7,8)(13,14)(24,25)/rA:46cCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3s4;s2;d5;d7s8;s3;d4;d10s11;s5;d13;s14;s6;s16;;;s17;d15;s8s15;s7s16;s9s17;s12;s20;s10s18;s11s19;s1;s2;s3;s4;s13;s14;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s25;s26;/rC:2.0203,1.7335,0;3.0288,1.7326,0;5.6375,1.5972,0;6.7474,.2637,0;1.5098,.8605,0;5.81,.6122,0;3.5288,.8513,0;2.0078,-.0133,0;3.0202,-.024,0;6.4101,2.2402,0;7.52,.9067,0;7.3553,1.8982,0;.5098,.866,0;;.4981,-.8737,0;5.0414,-.0275,0;4.5328,-.9029,0;5.2982,3.5683,0;8.624,-.4279,0;4.221,-2.6249,0;-.0076,-1.7364,0;1.5058,-.8814,0;4.5383,.8534,0;3.5212,-.8973,0;8.1239,2.5379,0;4.0428,-3.6089,0;6.2375,3.2252,0;8.4573,.5581,0;1.7717,2.1673,0;3.2806,2.1646,0;5.1681,1.7695,0;6.8315,-.2292,0;.2628,1.3007,0;-.5,.0035,0;5.4233,-.3502,0;5.002,-1.0756,0;5.1267,3.0986,0;5.4697,4.0379,0;4.8286,3.7398,0;8.131,-.5113,0;9.117,-.3445,0;8.7074,-.9209,0;4.713,-2.714,0;3.729,-2.5358,0;8.0391,3.0307,0;4.4244,-3.932,0;

Duplicates ChEBI4320

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4320.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4320.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4320.sdf

Formula	C₂₀H₁₈O₈
MW	386.36
InChIKey	QLFQDIADUIVNRF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.77
logP	2.3892
PSA	107.59
MR	98.8168
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-226.96306
PM7_Total_Energy_ev	-5059.38385
PM7_Electronic_Energy_ev	-38911.09087
PM7_Dipole_Debye	4.33598
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.893
PM7_LUMO_Energy_ev	-1.019
PM7_COSMO_Area_square_ang	380.66
PM7_COSMO_Volue_cubic_ang	419.69
PM7_Electron_Affinity_ev	1.019
PM7_Ionization_Energy_ev	8.893
PM7_Energy_Gap_ev	7.874
PM7_Global_Hardness_ev	3.937
PM7_Global_Softness_ev	0.254000508001016
PM7_Chemical_Potential_ev	-4.956
PM7_Electronigativity_ev	4.956
PM7_Back_Donation_Energy_ev	-0.98425
PM7_Electrophilicity_ev	3.1193721107442216
OPENEYE_Name	(2~{R},3~{R})-3-(4-hydroxy-3,5-dimethoxy-phenyl)-2-(hydroxymethyl)-2,3-dihydropyrano[2,3-f][1,4]benzodioxin-9-one
SMILES	c1cc2c(c3c1ccc(=O)o3)OC(C(O2)c4cc(c(c(c4)OC)O)OC)CO
Canonical_SMILES	OC[C@H]1Oc2c(O[C@@H]1c1cc(OC)c(c(c1)OC)O)ccc1c2oc(=O)cc1
InChI	1/C20H18O8/c1-24-13-7-11(8-14(25-2)17(13)23)18-15(9-21)27-20-12(26-18)5-3-10-4-6-16(22)28-19(10)20/h3-8,15,18,21,23H,9H2,1-2H3
InChI_3D	1S/C20H18O8/c1-24-13-7-11(8-14(25-2)17(13)23)18-15(9-21)27-20-12(26-18)5-3-10-4-6-16(22)28-19(10)20/h3-8,15,18,21,23H,9H2,1-2H3/t15-,18-/m1/s1
AuxInfo	1/0/N:18,19,1,13,2,14,3,4,20,5,6,7,10,11,17,15,12,16,8,9,26,21,25,27,28,23,24,22/E:(1,2)(7,8)(13,14)(24,25)/rA:46cCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3s4;s2;d5;d7s8;s3;d4;d10s11;s5;d13;s14;s6;s16;;;s17;d15;s8s15;s7s16;s9s17;s12;s20;s10s18;s11s19;s1;s2;s3;s4;s13;s14;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s25;s26;/rC:2.0203,1.7335,0;3.0288,1.7326,0;5.6375,1.5972,0;6.7474,.2637,0;1.5098,.8605,0;5.81,.6122,0;3.5288,.8513,0;2.0078,-.0133,0;3.0202,-.024,0;6.4101,2.2402,0;7.52,.9067,0;7.3553,1.8982,0;.5098,.866,0;;.4981,-.8737,0;5.0414,-.0275,0;4.5328,-.9029,0;5.2982,3.5683,0;8.624,-.4279,0;4.221,-2.6249,0;-.0076,-1.7364,0;1.5058,-.8814,0;4.5383,.8534,0;3.5212,-.8973,0;8.1239,2.5379,0;4.0428,-3.6089,0;6.2375,3.2252,0;8.4573,.5581,0;1.7717,2.1673,0;3.2806,2.1646,0;5.1681,1.7695,0;6.8315,-.2292,0;.2628,1.3007,0;-.5,.0035,0;5.4233,-.3502,0;5.002,-1.0756,0;5.1267,3.0986,0;5.4697,4.0379,0;4.8286,3.7398,0;8.131,-.5113,0;9.117,-.3445,0;8.7074,-.9209,0;4.713,-2.714,0;3.729,-2.5358,0;8.0391,3.0307,0;4.4244,-3.932,0;
Duplicates	ChEBI4320
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4320.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4320.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4320.sdf