CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186587 (2528442)

Formula C₂₀H₁₈O₅

MW 338.36

InChIKey ZXJPWZWNPBHQTE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.51

logP 3.0828

PSA 75.99

MR 92.8073

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.08134

PM7_Total_Energy_ev -4174.85565

PM7_Electronic_Energy_ev -30737.84753

PM7_Dipole_Debye 5.99623

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.966

PM7_LUMO_Energy_ev -1.006

PM7_COSMO_Area_square_ang 351.74

PM7_COSMO_Volue_cubic_ang 392.82

PM7_Electron_Affinity_ev 1.006

PM7_Ionization_Energy_ev 8.966

PM7_Energy_Gap_ev 7.96

PM7_Global_Hardness_ev 3.98

PM7_Global_Softness_ev 0.25125628140703515

PM7_Chemical_Potential_ev -4.986

PM7_Electronigativity_ev 4.986

PM7_Back_Donation_Energy_ev -0.995

PM7_Electrophilicity_ev 3.1231402010050253

OPENEYE_Name (2~{Z},7~{R})-7-(1-hydroxy-1-methyl-ethyl)-2-[(4-hydroxyphenyl)methylene]-7,8-dihydrofuro[2,3-e]benzofuran-3-one

SMILES c1cc2c(c3c1C(=O)C(=Cc4ccc(cc4)O)O3)CC(O2)C(C)(C)O

Canonical_SMILES Oc1ccc(cc1)/C=C/1Oc2c(C1=O)ccc1c2C[C@@H](O1)C(O)(C)C

InChI 1/C20H18O5/c1-20(2,23)17-10-14-15(24-17)8-7-13-18(22)16(25-19(13)14)9-11-3-5-12(21)6-4-11/h3-9,17,21,23H,10H2,1-2H3

InChI_3D 1S/C20H18O5/c1-20(2,23)17-10-14-15(24-17)8-7-13-18(22)16(25-19(13)14)9-11-3-5-12(21)6-4-11/h3-9,17,21,23H,10H2,1-2H3/b16-9-/t17-/m1/s1

AuxInfo 1/0/N:18,19,2,3,5,6,1,4,15,16,8,12,7,9,10,14,17,13,11,20,24,21,25,23,22/E:(1,2)(3,4)(5,6)/rA:43cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;s2d3;;s4d9;d7s9;s5d6;s7;s13;s8w14;s9;s16;;;s17s18s19;d13;s11s14;s10s17;s12;s20;s1;s2;s3;s4;s5;s6;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s24;s25;/rC:1.584,2.0818,0;-1.7239,-2.0058,0;.0111,-1.9975,0;2.5923,2.0818,0;-1.719,-3.011,0;.016,-3.0027,0;1.077,1.2078,0;-.8588,-1.5042,0;2.5895,.3345,0;3.0937,1.2078,0;1.5812,.3442,0;-.8491,-3.5145,0;.0999,.9951,0;;-.8636,-.5042,0;3.2641,-.4148,0;4.1854,-.0047,0;5.6772,-1.3601,0;5.0351,-2.6201,0;4.7261,-1.6691,0;-.6464,1.6607,0;.9156,-.4022,0;4.0799,.9981,0;-.8443,-4.5145,0;3.7751,-1.9781,0;1.3344,2.5151,0;-2.1577,-1.7573,0;.4425,-1.7448,0;2.8429,2.5145,0;-2.1516,-3.2618,0;.4509,-3.2493,0;-1.2978,-.2563,0;3.5141,-.8478,0;2.8596,-.7087,0;4.6745,.0993,0;5.5227,-.8845,0;5.8317,-1.8356,0;6.1527,-1.2056,0;4.5596,-2.7746,0;5.5107,-2.4656,0;5.1896,-3.0957,0;-1.2761,-4.7666,0;3.6711,-2.4671,0;

Duplicates CHEMBL5186587

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186587.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186587.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186587.sdf

Formula	C₂₀H₁₈O₅
MW	338.36
InChIKey	ZXJPWZWNPBHQTE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.51
logP	3.0828
PSA	75.99
MR	92.8073
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.08134
PM7_Total_Energy_ev	-4174.85565
PM7_Electronic_Energy_ev	-30737.84753
PM7_Dipole_Debye	5.99623
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.966
PM7_LUMO_Energy_ev	-1.006
PM7_COSMO_Area_square_ang	351.74
PM7_COSMO_Volue_cubic_ang	392.82
PM7_Electron_Affinity_ev	1.006
PM7_Ionization_Energy_ev	8.966
PM7_Energy_Gap_ev	7.96
PM7_Global_Hardness_ev	3.98
PM7_Global_Softness_ev	0.25125628140703515
PM7_Chemical_Potential_ev	-4.986
PM7_Electronigativity_ev	4.986
PM7_Back_Donation_Energy_ev	-0.995
PM7_Electrophilicity_ev	3.1231402010050253
OPENEYE_Name	(2~{Z},7~{R})-7-(1-hydroxy-1-methyl-ethyl)-2-[(4-hydroxyphenyl)methylene]-7,8-dihydrofuro[2,3-e]benzofuran-3-one
SMILES	c1cc2c(c3c1C(=O)C(=Cc4ccc(cc4)O)O3)CC(O2)C(C)(C)O
Canonical_SMILES	Oc1ccc(cc1)/C=C/1Oc2c(C1=O)ccc1c2C[C@@H](O1)C(O)(C)C
InChI	1/C20H18O5/c1-20(2,23)17-10-14-15(24-17)8-7-13-18(22)16(25-19(13)14)9-11-3-5-12(21)6-4-11/h3-9,17,21,23H,10H2,1-2H3
InChI_3D	1S/C20H18O5/c1-20(2,23)17-10-14-15(24-17)8-7-13-18(22)16(25-19(13)14)9-11-3-5-12(21)6-4-11/h3-9,17,21,23H,10H2,1-2H3/b16-9-/t17-/m1/s1
AuxInfo	1/0/N:18,19,2,3,5,6,1,4,15,16,8,12,7,9,10,14,17,13,11,20,24,21,25,23,22/E:(1,2)(3,4)(5,6)/rA:43cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;s2d3;;s4d9;d7s9;s5d6;s7;s13;s8w14;s9;s16;;;s17s18s19;d13;s11s14;s10s17;s12;s20;s1;s2;s3;s4;s5;s6;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s24;s25;/rC:1.584,2.0818,0;-1.7239,-2.0058,0;.0111,-1.9975,0;2.5923,2.0818,0;-1.719,-3.011,0;.016,-3.0027,0;1.077,1.2078,0;-.8588,-1.5042,0;2.5895,.3345,0;3.0937,1.2078,0;1.5812,.3442,0;-.8491,-3.5145,0;.0999,.9951,0;;-.8636,-.5042,0;3.2641,-.4148,0;4.1854,-.0047,0;5.6772,-1.3601,0;5.0351,-2.6201,0;4.7261,-1.6691,0;-.6464,1.6607,0;.9156,-.4022,0;4.0799,.9981,0;-.8443,-4.5145,0;3.7751,-1.9781,0;1.3344,2.5151,0;-2.1577,-1.7573,0;.4425,-1.7448,0;2.8429,2.5145,0;-2.1516,-3.2618,0;.4509,-3.2493,0;-1.2978,-.2563,0;3.5141,-.8478,0;2.8596,-.7087,0;4.6745,.0993,0;5.5227,-.8845,0;5.8317,-1.8356,0;6.1527,-1.2056,0;4.5596,-2.7746,0;5.5107,-2.4656,0;5.1896,-3.0957,0;-1.2761,-4.7666,0;3.6711,-2.4671,0;
Duplicates	CHEMBL5186587
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186587.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186587.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186587.sdf