CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9746 (4489)

Formula C₁₉H₁₈O₁₁

MW 422.34

InChIKey DSJIWZUDANJKCU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -1.76

logP -0.7583

PSA 190.28

MR 100.204

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -404.03185

PM7_Total_Energy_ev -5824.35205

PM7_Electronic_Energy_ev -45206.1303

PM7_Dipole_Debye 6.04443

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.167

PM7_LUMO_Energy_ev -1.138

PM7_COSMO_Area_square_ang 382.83

PM7_COSMO_Volue_cubic_ang 440.4

PM7_Electron_Affinity_ev 1.138

PM7_Ionization_Energy_ev 9.167

PM7_Energy_Gap_ev 8.029

PM7_Global_Hardness_ev 4.0145

PM7_Global_Softness_ev 0.24909702329057168

PM7_Chemical_Potential_ev -5.1525

PM7_Electronigativity_ev 5.1525

PM7_Back_Donation_Energy_ev -1.003625

PM7_Electrophilicity_ev 3.3065458027151577

OPENEYE_Name 1,3,7-trihydroxy-6-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-xanthen-9-one

SMILES c1c2c(cc(c1O)OC3C(C(C(C(O3)CO)O)O)O)oc4cc(cc(c4c2=O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cc3oc4cc(O)cc(c4c(=O)c3cc2O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C19H18O11/c20-5-13-16(25)17(26)18(27)19(30-13)29-11-4-10-7(3-8(11)22)15(24)14-9(23)1-6(21)2-12(14)28-10/h1-4,13,16-23,25-27H,5H2

InChI_3D 1S/C19H18O11/c20-5-13-16(25)17(26)18(27)19(30-13)29-11-4-10-7(3-8(11)22)15(24)14-9(23)1-6(21)2-12(14)28-10/h1-4,13,16-23,25-27H,5H2/t13-,16-,17+,18-,19-/m1/s1

AuxInfo 1/0/N:4,3,1,2,19,10,5,9,12,7,11,8,17,6,13,15,14,16,18,29,24,23,25,20,27,26,28,21,30,22/rA:48cCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;;d1;;d2s5;d3s6;s1;s3d4;s2d9;s4d6;s5s6;;s14;s14;s15;s16;s17;d13;s7s8;s17s18;s9;s10;s12;s14;s15;s16;s19;s11s18;s1;s2;s3;s4;s14;s15;s16;s17;s18;s19;s19;s23;s24;s25;s26;s27;s28;s29;/rC:4.3415,.5094,0;4.3422,-1.5068,0;.8679,-1.5033,0;;3.4735,.0022,0;1.7358,0,0;3.4738,-1.0059,0;1.7371,-1.0057,0;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;2.6012,.5067,0;6.373,-4.2165,0;7.3592,-4.0506,0;5.7318,-3.4491,0;7.7077,-3.1077,0;6.0803,-2.5062,0;8.8444,-1.7772,0;2.5985,1.5067,0;2.6038,-1.5046,0;7.07,-2.3307,0;6.0818,.5022,0;-.8653,-1.507,0;.8679,1.5079,0;4.854,-5.0854,0;7.3471,-5.8005,0;4.8678,-2.9456,0;9.494,-1.0169,0;6.0813,-1.5062,0;4.3406,1.0094,0;4.3417,-2.0068,0;.8677,-2.0033,0;-.4337,.2487,0;6.5412,-4.6873,0;7.8511,-4.1403,0;5.4092,-3.8311,0;8.1389,-3.3607,0;5.5881,-2.4179,0;9.2246,-2.102,0;8.4643,-1.4524,0;6.0821,1.0022,0;-.8645,-2.007,0;.4349,1.7579,0;4.852,-5.5854,0;7.7784,-6.0535,0;4.4338,-3.1939,0;9.9856,-1.1081,0;

Duplicates ChEBI9746

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9746.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9746.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9746.sdf

Formula	C₁₉H₁₈O₁₁
MW	422.34
InChIKey	DSJIWZUDANJKCU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-1.76
logP	-0.7583
PSA	190.28
MR	100.204
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-404.03185
PM7_Total_Energy_ev	-5824.35205
PM7_Electronic_Energy_ev	-45206.1303
PM7_Dipole_Debye	6.04443
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.167
PM7_LUMO_Energy_ev	-1.138
PM7_COSMO_Area_square_ang	382.83
PM7_COSMO_Volue_cubic_ang	440.4
PM7_Electron_Affinity_ev	1.138
PM7_Ionization_Energy_ev	9.167
PM7_Energy_Gap_ev	8.029
PM7_Global_Hardness_ev	4.0145
PM7_Global_Softness_ev	0.24909702329057168
PM7_Chemical_Potential_ev	-5.1525
PM7_Electronigativity_ev	5.1525
PM7_Back_Donation_Energy_ev	-1.003625
PM7_Electrophilicity_ev	3.3065458027151577
OPENEYE_Name	1,3,7-trihydroxy-6-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-xanthen-9-one
SMILES	c1c2c(cc(c1O)OC3C(C(C(C(O3)CO)O)O)O)oc4cc(cc(c4c2=O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cc3oc4cc(O)cc(c4c(=O)c3cc2O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C19H18O11/c20-5-13-16(25)17(26)18(27)19(30-13)29-11-4-10-7(3-8(11)22)15(24)14-9(23)1-6(21)2-12(14)28-10/h1-4,13,16-23,25-27H,5H2
InChI_3D	1S/C19H18O11/c20-5-13-16(25)17(26)18(27)19(30-13)29-11-4-10-7(3-8(11)22)15(24)14-9(23)1-6(21)2-12(14)28-10/h1-4,13,16-23,25-27H,5H2/t13-,16-,17+,18-,19-/m1/s1
AuxInfo	1/0/N:4,3,1,2,19,10,5,9,12,7,11,8,17,6,13,15,14,16,18,29,24,23,25,20,27,26,28,21,30,22/rA:48cCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;;d1;;d2s5;d3s6;s1;s3d4;s2d9;s4d6;s5s6;;s14;s14;s15;s16;s17;d13;s7s8;s17s18;s9;s10;s12;s14;s15;s16;s19;s11s18;s1;s2;s3;s4;s14;s15;s16;s17;s18;s19;s19;s23;s24;s25;s26;s27;s28;s29;/rC:4.3415,.5094,0;4.3422,-1.5068,0;.8679,-1.5033,0;;3.4735,.0022,0;1.7358,0,0;3.4738,-1.0059,0;1.7371,-1.0057,0;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;2.6012,.5067,0;6.373,-4.2165,0;7.3592,-4.0506,0;5.7318,-3.4491,0;7.7077,-3.1077,0;6.0803,-2.5062,0;8.8444,-1.7772,0;2.5985,1.5067,0;2.6038,-1.5046,0;7.07,-2.3307,0;6.0818,.5022,0;-.8653,-1.507,0;.8679,1.5079,0;4.854,-5.0854,0;7.3471,-5.8005,0;4.8678,-2.9456,0;9.494,-1.0169,0;6.0813,-1.5062,0;4.3406,1.0094,0;4.3417,-2.0068,0;.8677,-2.0033,0;-.4337,.2487,0;6.5412,-4.6873,0;7.8511,-4.1403,0;5.4092,-3.8311,0;8.1389,-3.3607,0;5.5881,-2.4179,0;9.2246,-2.102,0;8.4643,-1.4524,0;6.0821,1.0022,0;-.8645,-2.007,0;.4349,1.7579,0;4.852,-5.5854,0;7.7784,-6.0535,0;4.4338,-3.1939,0;9.9856,-1.1081,0;
Duplicates	ChEBI9746
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9746.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9746.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9746.sdf