CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195476 (2538197)

Formula C₂₀H₁₈O₄

MW 322.36

InChIKey NBZKAILXNSAHDX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.4

logP 3.3772

PSA 55.76

MR 90.7843

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.63956

PM7_Total_Energy_ev -3879.42848

PM7_Electronic_Energy_ev -28668.15401

PM7_Dipole_Debye 5.52463

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.147

PM7_LUMO_Energy_ev -1.013

PM7_COSMO_Area_square_ang 341.64

PM7_COSMO_Volue_cubic_ang 381.24

PM7_Electron_Affinity_ev 1.013

PM7_Ionization_Energy_ev 9.147

PM7_Energy_Gap_ev 8.134

PM7_Global_Hardness_ev 4.067

PM7_Global_Softness_ev 0.24588148512417016

PM7_Chemical_Potential_ev -5.08

PM7_Electronigativity_ev 5.08

PM7_Back_Donation_Energy_ev -1.01675

PM7_Electrophilicity_ev 3.1726579788541924

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

SMILES c1ccc(cc1)C=C2C(=O)c3ccc4c(c3O2)CC(O4)C(C)(C)O

Canonical_SMILES O=C1/C(=C/c2ccccc2)/Oc2c1ccc1c2C[C@@H](O1)C(O)(C)C

InChI 1/C20H18O4/c1-20(2,22)17-11-14-15(23-17)9-8-13-18(21)16(24-19(13)14)10-12-6-4-3-5-7-12/h3-10,17,22H,11H2,1-2H3

InChI_3D 1S/C20H18O4/c1-20(2,22)17-11-14-15(23-17)9-8-13-18(21)16(24-19(13)14)10-12-6-4-3-5-7-12/h3-10,17,22H,11H2,1-2H3/b16-10-/t17-/m1/s1

AuxInfo 1/0/N:18,19,1,2,3,5,6,4,7,15,16,9,8,10,11,14,17,13,12,20,21,24,23,22/E:(1,2)(4,5)(6,7)/rA:42cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;;s7d10;d8s10;s8;s13;s9w14;s10;s16;;;s17s18s19;d13;s12s14;s11s17;s20;s1;s2;s3;s4;s5;s6;s7;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s24;/rC:-.8491,-3.5145,0;.016,-3.0129,0;-1.719,-3.0212,0;1.584,2.0818,0;.0112,-2.0077,0;-1.7238,-2.016,0;2.5923,2.0818,0;1.077,1.2078,0;-.8588,-1.5042,0;2.5895,.3345,0;3.0937,1.2078,0;1.5812,.3442,0;.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;3.7751,-1.9781,0;-.8467,-4.0145,0;.4499,-3.2614,0;-2.1504,-3.2739,0;1.3344,2.5151,0;.4437,-1.7569,0;-2.1588,-1.7694,0;2.8429,2.5145,0;-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;3.6711,-2.4671,0;

Duplicates CHEMBL5195476

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195476.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195476.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195476.sdf

Formula	C₂₀H₁₈O₄
MW	322.36
InChIKey	NBZKAILXNSAHDX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.4
logP	3.3772
PSA	55.76
MR	90.7843
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.63956
PM7_Total_Energy_ev	-3879.42848
PM7_Electronic_Energy_ev	-28668.15401
PM7_Dipole_Debye	5.52463
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.147
PM7_LUMO_Energy_ev	-1.013
PM7_COSMO_Area_square_ang	341.64
PM7_COSMO_Volue_cubic_ang	381.24
PM7_Electron_Affinity_ev	1.013
PM7_Ionization_Energy_ev	9.147
PM7_Energy_Gap_ev	8.134
PM7_Global_Hardness_ev	4.067
PM7_Global_Softness_ev	0.24588148512417016
PM7_Chemical_Potential_ev	-5.08
PM7_Electronigativity_ev	5.08
PM7_Back_Donation_Energy_ev	-1.01675
PM7_Electrophilicity_ev	3.1726579788541924
OPENEYE_Name	(2~{Z},7~{R})-2-benzylidene-7-(1-hydroxy-1-methyl-ethyl)-7,8-dihydrofuro[2,3-e]benzofuran-3-one
SMILES	c1ccc(cc1)C=C2C(=O)c3ccc4c(c3O2)CC(O4)C(C)(C)O
Canonical_SMILES	O=C1/C(=C/c2ccccc2)/Oc2c1ccc1c2C[C@@H](O1)C(O)(C)C
InChI	1/C20H18O4/c1-20(2,22)17-11-14-15(23-17)9-8-13-18(21)16(24-19(13)14)10-12-6-4-3-5-7-12/h3-10,17,22H,11H2,1-2H3
InChI_3D	1S/C20H18O4/c1-20(2,22)17-11-14-15(23-17)9-8-13-18(21)16(24-19(13)14)10-12-6-4-3-5-7-12/h3-10,17,22H,11H2,1-2H3/b16-10-/t17-/m1/s1
AuxInfo	1/0/N:18,19,1,2,3,5,6,4,7,15,16,9,8,10,11,14,17,13,12,20,21,24,23,22/E:(1,2)(4,5)(6,7)/rA:42cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;;s7d10;d8s10;s8;s13;s9w14;s10;s16;;;s17s18s19;d13;s12s14;s11s17;s20;s1;s2;s3;s4;s5;s6;s7;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s24;/rC:-.8491,-3.5145,0;.016,-3.0129,0;-1.719,-3.0212,0;1.584,2.0818,0;.0112,-2.0077,0;-1.7238,-2.016,0;2.5923,2.0818,0;1.077,1.2078,0;-.8588,-1.5042,0;2.5895,.3345,0;3.0937,1.2078,0;1.5812,.3442,0;.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;3.7751,-1.9781,0;-.8467,-4.0145,0;.4499,-3.2614,0;-2.1504,-3.2739,0;1.3344,2.5151,0;.4437,-1.7569,0;-2.1588,-1.7694,0;2.8429,2.5145,0;-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;3.6711,-2.4671,0;
Duplicates	CHEMBL5195476
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195476.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195476.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195476.sdf