CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189592 (2531683)

Formula C₁₈H₁₆O₅

MW 312.32

InChIKey HKGANXWZFXPHSY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.4

logP 2.998

PSA 79.9

MR 87.282

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.46496

PM7_Total_Energy_ev -3902.34389

PM7_Electronic_Energy_ev -27552.87488

PM7_Dipole_Debye 3.28842

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.898

PM7_LUMO_Energy_ev -0.931

PM7_COSMO_Area_square_ang 320.68

PM7_COSMO_Volue_cubic_ang 367.56

PM7_Electron_Affinity_ev 0.931

PM7_Ionization_Energy_ev 8.898

PM7_Energy_Gap_ev 7.967

PM7_Global_Hardness_ev 3.9835

PM7_Global_Softness_ev 0.251035521526296

PM7_Chemical_Potential_ev -4.9145

PM7_Electronigativity_ev 4.9145

PM7_Back_Donation_Energy_ev -0.995875

PM7_Electrophilicity_ev 3.031543899836827

OPENEYE_Name 6,8-dihydroxy-2-[2-(4-methoxyphenyl)ethyl]chromen-4-one

SMILES c1cc(ccc1CCc2cc(=O)c3cc(cc(c3o2)O)O)OC

Canonical_SMILES COc1ccc(cc1)CCc1cc(=O)c2c(o1)c(O)cc(c2)O

InChI 1/C18H16O5/c1-22-13-5-2-11(3-6-13)4-7-14-10-16(20)15-8-12(19)9-17(21)18(15)23-14/h2-3,5-6,8-10,19,21H,4,7H2,1H3

InChI_3D 1S/C18H16O5/c1-22-13-5-2-11(3-6-13)4-7-14-10-16(20)15-8-12(19)9-17(21)18(15)23-14/h2-3,5-6,8-10,19,21H,4,7H2,1H3

AuxInfo 1/0/N:16,1,2,17,3,4,18,5,6,13,8,11,10,15,7,14,12,9,21,19,22,23,20/E:(2,3)(5,6)/rA:39nCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s7;s3d4;s5d6;s6d9;;s7s13;d13;;s8;s15s17;d14;s9s15;s11;s12;s10s16;s1;s2;s3;s4;s5;s6;s13;s16;s16;s16;s17;s17;s18;s18;s21;s22;/rC:6.0784,3.4974,0;6.9424,1.9928,0;6.9501,3.9979,0;7.8141,2.4934,0;.868,-.4978,0;0,1.0057,0;1.736,-.0012,0;6.079,2.4973,0;1.7374,1.0057,0;7.8224,3.4985,0;;.868,1.5138,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;8.6919,4.9964,0;5.2118,1.9994,0;4.3446,1.5014,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8653,-.5013,0;.8676,2.5138,0;8.6896,3.9964,0;5.6456,3.7477,0;6.9405,1.4928,0;6.9498,4.4979,0;8.2458,2.2411,0;.8677,-.9978,0;-.4338,1.2544,0;3.9084,-.2548,0;8.1919,4.9976,0;9.1919,4.9953,0;8.6931,5.4964,0;4.9628,2.4329,0;5.4608,1.5658,0;4.5936,1.0678,0;4.0956,1.935,0;-.8646,-1.0013,0;.4345,2.7636,0;

Duplicates CHEMBL5189592

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189592.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189592.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189592.sdf

Formula	C₁₈H₁₆O₅
MW	312.32
InChIKey	HKGANXWZFXPHSY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.4
logP	2.998
PSA	79.9
MR	87.282
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.46496
PM7_Total_Energy_ev	-3902.34389
PM7_Electronic_Energy_ev	-27552.87488
PM7_Dipole_Debye	3.28842
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.898
PM7_LUMO_Energy_ev	-0.931
PM7_COSMO_Area_square_ang	320.68
PM7_COSMO_Volue_cubic_ang	367.56
PM7_Electron_Affinity_ev	0.931
PM7_Ionization_Energy_ev	8.898
PM7_Energy_Gap_ev	7.967
PM7_Global_Hardness_ev	3.9835
PM7_Global_Softness_ev	0.251035521526296
PM7_Chemical_Potential_ev	-4.9145
PM7_Electronigativity_ev	4.9145
PM7_Back_Donation_Energy_ev	-0.995875
PM7_Electrophilicity_ev	3.031543899836827
OPENEYE_Name	6,8-dihydroxy-2-[2-(4-methoxyphenyl)ethyl]chromen-4-one
SMILES	c1cc(ccc1CCc2cc(=O)c3cc(cc(c3o2)O)O)OC
Canonical_SMILES	COc1ccc(cc1)CCc1cc(=O)c2c(o1)c(O)cc(c2)O
InChI	1/C18H16O5/c1-22-13-5-2-11(3-6-13)4-7-14-10-16(20)15-8-12(19)9-17(21)18(15)23-14/h2-3,5-6,8-10,19,21H,4,7H2,1H3
InChI_3D	1S/C18H16O5/c1-22-13-5-2-11(3-6-13)4-7-14-10-16(20)15-8-12(19)9-17(21)18(15)23-14/h2-3,5-6,8-10,19,21H,4,7H2,1H3
AuxInfo	1/0/N:16,1,2,17,3,4,18,5,6,13,8,11,10,15,7,14,12,9,21,19,22,23,20/E:(2,3)(5,6)/rA:39nCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s7;s3d4;s5d6;s6d9;;s7s13;d13;;s8;s15s17;d14;s9s15;s11;s12;s10s16;s1;s2;s3;s4;s5;s6;s13;s16;s16;s16;s17;s17;s18;s18;s21;s22;/rC:6.0784,3.4974,0;6.9424,1.9928,0;6.9501,3.9979,0;7.8141,2.4934,0;.868,-.4978,0;0,1.0057,0;1.736,-.0012,0;6.079,2.4973,0;1.7374,1.0057,0;7.8224,3.4985,0;;.868,1.5138,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;8.6919,4.9964,0;5.2118,1.9994,0;4.3446,1.5014,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8653,-.5013,0;.8676,2.5138,0;8.6896,3.9964,0;5.6456,3.7477,0;6.9405,1.4928,0;6.9498,4.4979,0;8.2458,2.2411,0;.8677,-.9978,0;-.4338,1.2544,0;3.9084,-.2548,0;8.1919,4.9976,0;9.1919,4.9953,0;8.6931,5.4964,0;4.9628,2.4329,0;5.4608,1.5658,0;4.5936,1.0678,0;4.0956,1.935,0;-.8646,-1.0013,0;.4345,2.7636,0;
Duplicates	CHEMBL5189592
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189592.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189592.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189592.sdf