CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187150 (2529048)

Formula C₂₁H₂₀O₆

MW 368.39

InChIKey DXRHQDVCEKEOOY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.59

logP 3.0914

PSA 85.22

MR 99.2993

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.45152

PM7_Total_Energy_ev -4619.52545

PM7_Electronic_Energy_ev -35211.24568

PM7_Dipole_Debye 4.81065

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.59

PM7_LUMO_Energy_ev -1.022

PM7_COSMO_Area_square_ang 380.08

PM7_COSMO_Volue_cubic_ang 424.14

PM7_Electron_Affinity_ev 1.022

PM7_Ionization_Energy_ev 8.59

PM7_Energy_Gap_ev 7.568

PM7_Global_Hardness_ev 3.784

PM7_Global_Softness_ev 0.2642706131078224

PM7_Chemical_Potential_ev -4.806

PM7_Electronigativity_ev 4.806

PM7_Back_Donation_Energy_ev -0.946

PM7_Electrophilicity_ev 3.0520132135306555

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

SMILES c1cc2c(c3c1C(=O)C(=Cc4ccc(c(c4)O)OC)O3)CC(O2)C(C)(C)O

Canonical_SMILES COc1ccc(cc1O)/C=C/1Oc2c(C1=O)ccc1c2C[C@@H](O1)C(O)(C)C

InChI 1/C21H20O6/c1-21(2,24)18-10-13-15(26-18)7-5-12-19(23)17(27-20(12)13)9-11-4-6-16(25-3)14(22)8-11/h4-9,18,22,24H,10H2,1-3H3

InChI_3D 1S/C21H20O6/c1-21(2,24)18-10-13-15(26-18)7-5-12-19(23)17(27-20(12)13)9-11-4-6-16(25-3)14(22)8-11/h4-9,18,22,24H,10H2,1-3H3/b17-9-/t18-/m1/s1

AuxInfo 1/0/N:18,19,20,2,1,4,3,5,15,16,7,6,8,12,9,11,14,17,13,10,21,25,22,26,27,24,23/E:(1,2)/rA:47cCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2d5;;s3d8;d6s8;s4;s5d11;s6;s13;s7w14;s8;s16;;;;s17s18s19;d13;s10s14;s9s17;s12;s21;s11s20;s1;s2;s3;s4;s5;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s25;s26;/rC:1.584,2.0818,0;.0089,-2.0013,0;2.5923,2.0818,0;.0181,-3.0012,0;-1.7261,-2.0122,0;1.077,1.2078,0;-.8588,-1.5042,0;2.5895,.3345,0;3.0937,1.2078,0;1.5812,.3442,0;-.8492,-3.5093,0;-1.7258,-3.0174,0;.0999,.9951,0;;-.8636,-.5042,0;3.2641,-.4148,0;4.1854,-.0047,0;5.6772,-1.3601,0;5.0351,-2.6201,0;.0306,-5.0012,0;4.7261,-1.6691,0;-.6464,1.6607,0;.9156,-.4022,0;4.0799,.9981,0;-2.5886,-3.5228,0;3.7751,-1.9781,0;-.84,-4.5092,0;1.3344,2.5151,0;.4404,-1.7485,0;2.8429,2.5145,0;.4531,-3.2479,0;-2.16,-1.7636,0;-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;.2766,-4.5659,0;-.2154,-5.4365,0;.4659,-5.2472,0;-2.5855,-4.0228,0;3.6711,-2.4671,0;

Duplicates CHEMBL5187150

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187150.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187150.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187150.sdf

Formula	C₂₁H₂₀O₆
MW	368.39
InChIKey	DXRHQDVCEKEOOY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.59
logP	3.0914
PSA	85.22
MR	99.2993
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.45152
PM7_Total_Energy_ev	-4619.52545
PM7_Electronic_Energy_ev	-35211.24568
PM7_Dipole_Debye	4.81065
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.59
PM7_LUMO_Energy_ev	-1.022
PM7_COSMO_Area_square_ang	380.08
PM7_COSMO_Volue_cubic_ang	424.14
PM7_Electron_Affinity_ev	1.022
PM7_Ionization_Energy_ev	8.59
PM7_Energy_Gap_ev	7.568
PM7_Global_Hardness_ev	3.784
PM7_Global_Softness_ev	0.2642706131078224
PM7_Chemical_Potential_ev	-4.806
PM7_Electronigativity_ev	4.806
PM7_Back_Donation_Energy_ev	-0.946
PM7_Electrophilicity_ev	3.0520132135306555
OPENEYE_Name	(2~{Z},7~{R})-2-[(3-hydroxy-4-methoxy-phenyl)methylene]-7-(1-hydroxy-1-methyl-ethyl)-7,8-dihydrofuro[2,3-e]benzofuran-3-one
SMILES	c1cc2c(c3c1C(=O)C(=Cc4ccc(c(c4)O)OC)O3)CC(O2)C(C)(C)O
Canonical_SMILES	COc1ccc(cc1O)/C=C/1Oc2c(C1=O)ccc1c2C[C@@H](O1)C(O)(C)C
InChI	1/C21H20O6/c1-21(2,24)18-10-13-15(26-18)7-5-12-19(23)17(27-20(12)13)9-11-4-6-16(25-3)14(22)8-11/h4-9,18,22,24H,10H2,1-3H3
InChI_3D	1S/C21H20O6/c1-21(2,24)18-10-13-15(26-18)7-5-12-19(23)17(27-20(12)13)9-11-4-6-16(25-3)14(22)8-11/h4-9,18,22,24H,10H2,1-3H3/b17-9-/t18-/m1/s1
AuxInfo	1/0/N:18,19,20,2,1,4,3,5,15,16,7,6,8,12,9,11,14,17,13,10,21,25,22,26,27,24,23/E:(1,2)/rA:47cCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2d5;;s3d8;d6s8;s4;s5d11;s6;s13;s7w14;s8;s16;;;;s17s18s19;d13;s10s14;s9s17;s12;s21;s11s20;s1;s2;s3;s4;s5;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s25;s26;/rC:1.584,2.0818,0;.0089,-2.0013,0;2.5923,2.0818,0;.0181,-3.0012,0;-1.7261,-2.0122,0;1.077,1.2078,0;-.8588,-1.5042,0;2.5895,.3345,0;3.0937,1.2078,0;1.5812,.3442,0;-.8492,-3.5093,0;-1.7258,-3.0174,0;.0999,.9951,0;;-.8636,-.5042,0;3.2641,-.4148,0;4.1854,-.0047,0;5.6772,-1.3601,0;5.0351,-2.6201,0;.0306,-5.0012,0;4.7261,-1.6691,0;-.6464,1.6607,0;.9156,-.4022,0;4.0799,.9981,0;-2.5886,-3.5228,0;3.7751,-1.9781,0;-.84,-4.5092,0;1.3344,2.5151,0;.4404,-1.7485,0;2.8429,2.5145,0;.4531,-3.2479,0;-2.16,-1.7636,0;-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;.2766,-4.5659,0;-.2154,-5.4365,0;.4659,-5.2472,0;-2.5855,-4.0228,0;3.6711,-2.4671,0;
Duplicates	CHEMBL5187150
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187150.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187150.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187150.sdf