CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110491 (11335)

Formula C₁₉H₁₈O₆

MW 342.35

InChIKey JZLXKPGAABLTJE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.56

logP 3.5803

PSA 100.13

MR 96.271

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -201.26368

PM7_Total_Energy_ev -4348.06588

PM7_Electronic_Energy_ev -32787.58935

PM7_Dipole_Debye 5.33231

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.133

PM7_LUMO_Energy_ev -0.927

PM7_COSMO_Area_square_ang 335.67

PM7_COSMO_Volue_cubic_ang 385.92

PM7_Electron_Affinity_ev 0.927

PM7_Ionization_Energy_ev 9.133

PM7_Energy_Gap_ev 8.206

PM7_Global_Hardness_ev 4.103

PM7_Global_Softness_ev 0.24372410431391664

PM7_Chemical_Potential_ev -5.03

PM7_Electronigativity_ev 5.03

PM7_Back_Donation_Energy_ev -1.02575

PM7_Electrophilicity_ev 3.0832195954179866

OPENEYE_Name 3,6,8-trihydroxy-2-methoxy-1-(3-methylbut-2-enyl)xanthen-9-one

SMILES c1c2c(c(c(c1O)OC)CC=C(C)C)c(=O)c3c(o2)cc(cc3O)O

Canonical_SMILES COc1c(O)cc2c(c1CC=C(C)C)c(=O)c1c(o2)cc(cc1O)O

InChI 1/C19H18O6/c1-9(2)4-5-11-16-15(8-13(22)19(11)24-3)25-14-7-10(20)6-12(21)17(14)18(16)23/h4,6-8,20-22H,5H2,1-3H3

InChI_3D 1S/C19H18O6/c1-9(2)4-5-11-16-15(8-13(22)19(11)24-3)25-14-7-10(20)6-12(21)17(14)18(16)23/h4,6-8,20-22H,5H2,1-3H3

AuxInfo 1/0/N:16,17,18,14,19,3,2,1,15,9,6,11,10,8,7,4,5,13,12,22,24,23,20,25,21/E:(1,2)/rA:43nCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;;;d4;d1s4;d2s5;s2d3;s1;s3d5;s6d10;s4s5;;d14;s15;s15;;s6s14;d13;s7s8;s9;s10;s11;s12s18;s1;s2;s3;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s22;s23;s24;/rC:4.3422,-1.5068,0;.8679,-1.5033,0;;3.4735,.0022,0;1.7358,0,0;4.3415,.5094,0;3.4738,-1.0059,0;1.7371,-1.0057,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;5.2154,.0028,0;2.6012,.5067,0;5.3385,2.2611,0;5.837,3.128,0;6.837,3.1297,0;5.3355,3.9932,0;6.9475,.0016,0;4.3385,2.2594,0;2.5985,1.5067,0;2.6038,-1.5046,0;-.8653,-1.507,0;6.0813,-1.5062,0;.8679,1.5079,0;6.0818,.5022,0;4.3417,-2.0068,0;.8677,-2.0033,0;-.4337,.2487,0;5.5892,1.8285,0;6.8378,2.6297,0;6.8361,3.6297,0;7.337,3.1306,0;5.7681,4.2439,0;4.9029,3.7424,0;5.0847,4.4258,0;7.1977,.4345,0;6.6972,-.4312,0;7.3803,-.2487,0;4.3376,2.7594,0;3.8385,2.2585,0;-.8645,-2.007,0;6.0808,-2.0062,0;.4349,1.7579,0;

Duplicates CHEMBL110491

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110491.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110491.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110491.sdf

Formula	C₁₉H₁₈O₆
MW	342.35
InChIKey	JZLXKPGAABLTJE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.56
logP	3.5803
PSA	100.13
MR	96.271
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-201.26368
PM7_Total_Energy_ev	-4348.06588
PM7_Electronic_Energy_ev	-32787.58935
PM7_Dipole_Debye	5.33231
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.133
PM7_LUMO_Energy_ev	-0.927
PM7_COSMO_Area_square_ang	335.67
PM7_COSMO_Volue_cubic_ang	385.92
PM7_Electron_Affinity_ev	0.927
PM7_Ionization_Energy_ev	9.133
PM7_Energy_Gap_ev	8.206
PM7_Global_Hardness_ev	4.103
PM7_Global_Softness_ev	0.24372410431391664
PM7_Chemical_Potential_ev	-5.03
PM7_Electronigativity_ev	5.03
PM7_Back_Donation_Energy_ev	-1.02575
PM7_Electrophilicity_ev	3.0832195954179866
OPENEYE_Name	3,6,8-trihydroxy-2-methoxy-1-(3-methylbut-2-enyl)xanthen-9-one
SMILES	c1c2c(c(c(c1O)OC)CC=C(C)C)c(=O)c3c(o2)cc(cc3O)O
Canonical_SMILES	COc1c(O)cc2c(c1CC=C(C)C)c(=O)c1c(o2)cc(cc1O)O
InChI	1/C19H18O6/c1-9(2)4-5-11-16-15(8-13(22)19(11)24-3)25-14-7-10(20)6-12(21)17(14)18(16)23/h4,6-8,20-22H,5H2,1-3H3
InChI_3D	1S/C19H18O6/c1-9(2)4-5-11-16-15(8-13(22)19(11)24-3)25-14-7-10(20)6-12(21)17(14)18(16)23/h4,6-8,20-22H,5H2,1-3H3
AuxInfo	1/0/N:16,17,18,14,19,3,2,1,15,9,6,11,10,8,7,4,5,13,12,22,24,23,20,25,21/E:(1,2)/rA:43nCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;;;d4;d1s4;d2s5;s2d3;s1;s3d5;s6d10;s4s5;;d14;s15;s15;;s6s14;d13;s7s8;s9;s10;s11;s12s18;s1;s2;s3;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s22;s23;s24;/rC:4.3422,-1.5068,0;.8679,-1.5033,0;;3.4735,.0022,0;1.7358,0,0;4.3415,.5094,0;3.4738,-1.0059,0;1.7371,-1.0057,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;5.2154,.0028,0;2.6012,.5067,0;5.3385,2.2611,0;5.837,3.128,0;6.837,3.1297,0;5.3355,3.9932,0;6.9475,.0016,0;4.3385,2.2594,0;2.5985,1.5067,0;2.6038,-1.5046,0;-.8653,-1.507,0;6.0813,-1.5062,0;.8679,1.5079,0;6.0818,.5022,0;4.3417,-2.0068,0;.8677,-2.0033,0;-.4337,.2487,0;5.5892,1.8285,0;6.8378,2.6297,0;6.8361,3.6297,0;7.337,3.1306,0;5.7681,4.2439,0;4.9029,3.7424,0;5.0847,4.4258,0;7.1977,.4345,0;6.6972,-.4312,0;7.3803,-.2487,0;4.3376,2.7594,0;3.8385,2.2585,0;-.8645,-2.007,0;6.0808,-2.0062,0;.4349,1.7579,0;
Duplicates	CHEMBL110491
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110491.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110491.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110491.sdf