CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7638 (3424)

Formula C₁₉H₁₈O₁₁

MW 422.34

InChIKey MYWLBRTZOYHDOU-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 -1.98

logP -0.7583

PSA 190.28

MR 100.204

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -401.93842

PM7_Total_Energy_ev -5824.10377

PM7_Electronic_Energy_ev -47680.58004

PM7_Dipole_Debye 2.82343

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.26

PM7_LUMO_Energy_ev -1.262

PM7_COSMO_Area_square_ang 360.74

PM7_COSMO_Volue_cubic_ang 439.25

PM7_Electron_Affinity_ev 1.262

PM7_Ionization_Energy_ev 9.26

PM7_Energy_Gap_ev 7.998

PM7_Global_Hardness_ev 3.999

PM7_Global_Softness_ev 0.25006251562890724

PM7_Chemical_Potential_ev -5.261

PM7_Electronigativity_ev 5.261

PM7_Back_Donation_Energy_ev -0.99975

PM7_Electrophilicity_ev 3.4606302825706425

OPENEYE_Name 1,3,5-trihydroxy-8-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-xanthen-9-one

SMILES c1cc(c2c(c1OC3C(C(C(C(O3)CO)O)O)O)c(=O)c4c(o2)cc(cc4O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2ccc(c3c2c(=O)c2c(o3)cc(cc2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O

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

InChI_3D 1S/C19H18O11/c20-5-11-14(24)16(26)17(27)19(30-11)29-9-2-1-7(22)18-13(9)15(25)12-8(23)3-6(21)4-10(12)28-18/h1-4,11,14,16-17,19-24,26-27H,5H2/t11-,14-,16+,17-,19-/m1/s1

AuxInfo 1/0/N:2,1,4,3,19,11,10,12,9,7,17,5,6,15,13,14,16,8,18,29,24,23,25,27,20,26,28,21,30,22/rA:48cCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3s5;s6;s1d6;s2d8;s3d4;s4d5;s5s6;;s14;s14;s15;s16;s17;d13;s7s8;s17s18;s10;s11;s12;s14;s15;s16;s19;s9s18;s1;s2;s3;s4;s14;s15;s16;s17;s18;s19;s19;s23;s24;s25;s26;s27;s28;s29;/rC:;0,-1.0057,0;4.3422,-1.5068,0;5.2154,.0028,0;3.4735,.0022,0;1.7358,0,0;3.4738,-1.0059,0;1.7371,-1.0057,0;.8679,.5079,0;.8679,-1.5033,0;5.2158,-1.0053,0;4.3415,.5094,0;2.6012,.5067,0;-1.3317,3.1179,0;-.6942,3.8884,0;-.9887,2.1786,0;.2964,3.7177,0;.0019,2.0079,0;2.0174,4.0351,0;2.5985,1.5067,0;2.6038,-1.5046,0;.6495,2.7766,0;.8676,-2.5033,0;6.0813,-1.5062,0;4.3398,1.5094,0;-2.8447,2.2384,0;-2.2148,4.7545,0;-.9858,1.1786,0;3.0008,4.2165,0;.8679,1.5079,0;-.4337,.2487,0;-.4326,-1.2564,0;4.3417,-2.0068,0;5.6486,.2525,0;-1.655,3.4994,0;-.5255,4.359,0;-1.481,2.0907,0;.2935,4.2177,0;-.1682,1.5377,0;1.9267,4.5269,0;2.1081,3.5434,0;1.3005,-2.7534,0;6.5146,-1.2566,0;3.9063,1.7586,0;-3.2784,2.4871,0;-2.2178,5.2544,0;-1.418,.9273,0;3.1681,4.6877,0;

Duplicates ChEBI7638

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7638.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7638.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7638.sdf

Formula	C₁₉H₁₈O₁₁
MW	422.34
InChIKey	MYWLBRTZOYHDOU-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	-1.98
logP	-0.7583
PSA	190.28
MR	100.204
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-401.93842
PM7_Total_Energy_ev	-5824.10377
PM7_Electronic_Energy_ev	-47680.58004
PM7_Dipole_Debye	2.82343
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.26
PM7_LUMO_Energy_ev	-1.262
PM7_COSMO_Area_square_ang	360.74
PM7_COSMO_Volue_cubic_ang	439.25
PM7_Electron_Affinity_ev	1.262
PM7_Ionization_Energy_ev	9.26
PM7_Energy_Gap_ev	7.998
PM7_Global_Hardness_ev	3.999
PM7_Global_Softness_ev	0.25006251562890724
PM7_Chemical_Potential_ev	-5.261
PM7_Electronigativity_ev	5.261
PM7_Back_Donation_Energy_ev	-0.99975
PM7_Electrophilicity_ev	3.4606302825706425
OPENEYE_Name	1,3,5-trihydroxy-8-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-xanthen-9-one
SMILES	c1cc(c2c(c1OC3C(C(C(C(O3)CO)O)O)O)c(=O)c4c(o2)cc(cc4O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2ccc(c3c2c(=O)c2c(o3)cc(cc2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C19H18O11/c20-5-11-14(24)16(26)17(27)19(30-11)29-9-2-1-7(22)18-13(9)15(25)12-8(23)3-6(21)4-10(12)28-18/h1-4,11,14,16-17,19-24,26-27H,5H2
InChI_3D	1S/C19H18O11/c20-5-11-14(24)16(26)17(27)19(30-11)29-9-2-1-7(22)18-13(9)15(25)12-8(23)3-6(21)4-10(12)28-18/h1-4,11,14,16-17,19-24,26-27H,5H2/t11-,14-,16+,17-,19-/m1/s1
AuxInfo	1/0/N:2,1,4,3,19,11,10,12,9,7,17,5,6,15,13,14,16,8,18,29,24,23,25,27,20,26,28,21,30,22/rA:48cCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3s5;s6;s1d6;s2d8;s3d4;s4d5;s5s6;;s14;s14;s15;s16;s17;d13;s7s8;s17s18;s10;s11;s12;s14;s15;s16;s19;s9s18;s1;s2;s3;s4;s14;s15;s16;s17;s18;s19;s19;s23;s24;s25;s26;s27;s28;s29;/rC:;0,-1.0057,0;4.3422,-1.5068,0;5.2154,.0028,0;3.4735,.0022,0;1.7358,0,0;3.4738,-1.0059,0;1.7371,-1.0057,0;.8679,.5079,0;.8679,-1.5033,0;5.2158,-1.0053,0;4.3415,.5094,0;2.6012,.5067,0;-1.3317,3.1179,0;-.6942,3.8884,0;-.9887,2.1786,0;.2964,3.7177,0;.0019,2.0079,0;2.0174,4.0351,0;2.5985,1.5067,0;2.6038,-1.5046,0;.6495,2.7766,0;.8676,-2.5033,0;6.0813,-1.5062,0;4.3398,1.5094,0;-2.8447,2.2384,0;-2.2148,4.7545,0;-.9858,1.1786,0;3.0008,4.2165,0;.8679,1.5079,0;-.4337,.2487,0;-.4326,-1.2564,0;4.3417,-2.0068,0;5.6486,.2525,0;-1.655,3.4994,0;-.5255,4.359,0;-1.481,2.0907,0;.2935,4.2177,0;-.1682,1.5377,0;1.9267,4.5269,0;2.1081,3.5434,0;1.3005,-2.7534,0;6.5146,-1.2566,0;3.9063,1.7586,0;-3.2784,2.4871,0;-2.2178,5.2544,0;-1.418,.9273,0;3.1681,4.6877,0;
Duplicates	ChEBI7638
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7638.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7638.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7638.sdf