CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107844 (8391)

Formula C₁₉H₁₈O₆

MW 342.35

InChIKey LBXDNAOQXNHFGW-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 -200.26071

PM7_Total_Energy_ev -4348.0697

PM7_Electronic_Energy_ev -31810.00101

PM7_Dipole_Debye 6.0219

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.903

PM7_LUMO_Energy_ev -1.01

PM7_COSMO_Area_square_ang 346.78

PM7_COSMO_Volue_cubic_ang 386.68

PM7_Electron_Affinity_ev 1.01

PM7_Ionization_Energy_ev 8.903

PM7_Energy_Gap_ev 7.893

PM7_Global_Hardness_ev 3.9465

PM7_Global_Softness_ev 0.25338907893069806

PM7_Chemical_Potential_ev -4.9565

PM7_Electronigativity_ev 4.9565

PM7_Back_Donation_Energy_ev -0.986625

PM7_Electrophilicity_ev 3.1124910997086026

OPENEYE_Name 1,3,6-trihydroxy-7-methoxy-2-(3-methylbut-2-enyl)xanthen-9-one

SMILES c1c2c(cc(c1OC)O)oc3cc(c(c(c3c2=O)O)CC=C(C)C)O

Canonical_SMILES COc1cc2c(cc1O)oc1c(c2=O)c(O)c(c(c1)O)CC=C(C)C

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

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

AuxInfo 1/0/N:16,17,18,14,19,1,3,2,15,6,4,10,11,7,9,8,5,12,13,22,23,24,20,25,21/E:(1,2)/rA:43nCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;d1;;;d2s4;d3s5;s1;s3d6;s2d9;d5s6;s4s5;;d14;s15;s15;;s6s14;d13;s7s8;s10;s11;s12;s9s18;s1;s2;s3;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s22;s23;s24;/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;-1.735,.9949,0;-2.5995,.4924,0;-3.467,.9898,0;-2.5966,-.5076,0;6.9475,.0016,0;-.8675,.4975,0;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;4.3406,1.0094,0;4.3417,-2.0068,0;.8677,-2.0033,0;-1.7364,1.4949,0;-3.7157,.5561,0;-3.9008,1.2386,0;-3.2183,1.4236,0;-3.0966,-.5091,0;-2.0966,-.5062,0;-2.5951,-1.0076,0;7.1977,.4345,0;6.6972,-.4312,0;7.3803,-.2487,0;-.6188,.9312,0;-1.1162,.0637,0;-.8645,-2.007,0;6.0808,-2.0062,0;.4349,1.7579,0;

Duplicates CHEMBL107844

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107844.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107844.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107844.sdf

Formula	C₁₉H₁₈O₆
MW	342.35
InChIKey	LBXDNAOQXNHFGW-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	-200.26071
PM7_Total_Energy_ev	-4348.0697
PM7_Electronic_Energy_ev	-31810.00101
PM7_Dipole_Debye	6.0219
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.903
PM7_LUMO_Energy_ev	-1.01
PM7_COSMO_Area_square_ang	346.78
PM7_COSMO_Volue_cubic_ang	386.68
PM7_Electron_Affinity_ev	1.01
PM7_Ionization_Energy_ev	8.903
PM7_Energy_Gap_ev	7.893
PM7_Global_Hardness_ev	3.9465
PM7_Global_Softness_ev	0.25338907893069806
PM7_Chemical_Potential_ev	-4.9565
PM7_Electronigativity_ev	4.9565
PM7_Back_Donation_Energy_ev	-0.986625
PM7_Electrophilicity_ev	3.1124910997086026
OPENEYE_Name	1,3,6-trihydroxy-7-methoxy-2-(3-methylbut-2-enyl)xanthen-9-one
SMILES	c1c2c(cc(c1OC)O)oc3cc(c(c(c3c2=O)O)CC=C(C)C)O
Canonical_SMILES	COc1cc2c(cc1O)oc1c(c2=O)c(O)c(c(c1)O)CC=C(C)C
InChI	1/C19H18O6/c1-9(2)4-5-10-12(20)7-16-17(18(10)22)19(23)11-6-15(24-3)13(21)8-14(11)25-16/h4,6-8,20-22H,5H2,1-3H3
InChI_3D	1S/C19H18O6/c1-9(2)4-5-10-12(20)7-16-17(18(10)22)19(23)11-6-15(24-3)13(21)8-14(11)25-16/h4,6-8,20-22H,5H2,1-3H3
AuxInfo	1/0/N:16,17,18,14,19,1,3,2,15,6,4,10,11,7,9,8,5,12,13,22,23,24,20,25,21/E:(1,2)/rA:43nCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;d1;;;d2s4;d3s5;s1;s3d6;s2d9;d5s6;s4s5;;d14;s15;s15;;s6s14;d13;s7s8;s10;s11;s12;s9s18;s1;s2;s3;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s22;s23;s24;/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;-1.735,.9949,0;-2.5995,.4924,0;-3.467,.9898,0;-2.5966,-.5076,0;6.9475,.0016,0;-.8675,.4975,0;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;4.3406,1.0094,0;4.3417,-2.0068,0;.8677,-2.0033,0;-1.7364,1.4949,0;-3.7157,.5561,0;-3.9008,1.2386,0;-3.2183,1.4236,0;-3.0966,-.5091,0;-2.0966,-.5062,0;-2.5951,-1.0076,0;7.1977,.4345,0;6.6972,-.4312,0;7.3803,-.2487,0;-.6188,.9312,0;-1.1162,.0637,0;-.8645,-2.007,0;6.0808,-2.0062,0;.4349,1.7579,0;
Duplicates	CHEMBL107844
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107844.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107844.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107844.sdf