CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107636 (8161)

Formula C₂₀H₂₀O₆

MW 356.37

InChIKey BIJYEYOCTGXNJX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.01

logP 3.3885

PSA 74.97

MR 96.992

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.16467

PM7_Total_Energy_ev -4496.26232

PM7_Electronic_Energy_ev -32860.2121

PM7_Dipole_Debye 3.50073

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.012

PM7_LUMO_Energy_ev -1.119

PM7_COSMO_Area_square_ang 376.61

PM7_COSMO_Volue_cubic_ang 421.38

PM7_Electron_Affinity_ev 1.119

PM7_Ionization_Energy_ev 9.012

PM7_Energy_Gap_ev 7.893

PM7_Global_Hardness_ev 3.9465

PM7_Global_Softness_ev 0.25338907893069806

PM7_Chemical_Potential_ev -5.0655

PM7_Electronigativity_ev 5.0655

PM7_Back_Donation_Energy_ev -0.986625

PM7_Electrophilicity_ev 3.250891961231471

OPENEYE_Name 7-[(~{E})-3-(5,5-dimethyl-4-oxo-2-furyl)but-2-enoxy]-6-methoxy-chromen-2-one

SMILES c1c2c(cc(c1OC)OCC=C(C3=CC(=O)C(O3)(C)C)C)oc(=O)cc2

Canonical_SMILES COc1cc2ccc(=O)oc2cc1OC/C=C(/C1=CC(=O)C(O1)(C)C)C

InChI 1/C20H20O6/c1-12(14-11-18(21)20(2,3)26-14)7-8-24-17-10-15-13(9-16(17)23-4)5-6-19(22)25-15/h5-7,9-11H,8H2,1-4H3

InChI_3D 1S/C20H20O6/c1-12(14-11-18(21)20(2,3)26-14)7-8-24-17-10-15-13(9-16(17)23-4)5-6-19(22)25-15/h5-7,9-11H,8H2,1-4H3/b12-7+

AuxInfo 1/0/N:16,17,18,19,7,8,13,20,1,2,9,14,3,10,4,5,6,11,12,15,21,22,25,26,23,24/E:(2,3)/rA:46nCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;d7;;d9;s9;s8;;s10w13;s11;s14;s15;s15;;s13;d11;d12;s4s12;s10s15;s5s19;s6s20;s1;s2;s7;s8;s9;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;-2.5565,5.5833,0;-1.744,5.0005,0;-2.2503,6.5369,0;3.4774,1.0034,0;-.8735,3.5031,0;-1.741,4.0005,0;-1.2487,6.5427,0;-2.6056,3.4979,0;.4614,6.9142,0;-1.3584,7.5367,0;-1.732,-.0025,0;-.8705,2.5031,0;-2.8418,7.3432,0;4.3446,1.5014,0;2.6052,1.5109,0;-.9347,5.5885,0;-.8653,-.5013,0;-.8675,1.5031,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;-3.0313,5.4266,0;-.4413,3.7544,0;-2.8569,3.9302,0;-2.3543,3.0656,0;-3.0378,3.2466,0;.5675,6.4256,0;.3552,7.4028,0;.95,7.0203,0;-.8614,7.5915,0;-1.8554,7.4819,0;-1.4132,8.0337,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;-1.3705,2.5016,0;-.3705,2.5046,0;

Duplicates CHEMBL107636

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107636.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107636.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107636.sdf

Formula	C₂₀H₂₀O₆
MW	356.37
InChIKey	BIJYEYOCTGXNJX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.01
logP	3.3885
PSA	74.97
MR	96.992
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.16467
PM7_Total_Energy_ev	-4496.26232
PM7_Electronic_Energy_ev	-32860.2121
PM7_Dipole_Debye	3.50073
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.012
PM7_LUMO_Energy_ev	-1.119
PM7_COSMO_Area_square_ang	376.61
PM7_COSMO_Volue_cubic_ang	421.38
PM7_Electron_Affinity_ev	1.119
PM7_Ionization_Energy_ev	9.012
PM7_Energy_Gap_ev	7.893
PM7_Global_Hardness_ev	3.9465
PM7_Global_Softness_ev	0.25338907893069806
PM7_Chemical_Potential_ev	-5.0655
PM7_Electronigativity_ev	5.0655
PM7_Back_Donation_Energy_ev	-0.986625
PM7_Electrophilicity_ev	3.250891961231471
OPENEYE_Name	7-[(~{E})-3-(5,5-dimethyl-4-oxo-2-furyl)but-2-enoxy]-6-methoxy-chromen-2-one
SMILES	c1c2c(cc(c1OC)OCC=C(C3=CC(=O)C(O3)(C)C)C)oc(=O)cc2
Canonical_SMILES	COc1cc2ccc(=O)oc2cc1OC/C=C(/C1=CC(=O)C(O1)(C)C)C
InChI	1/C20H20O6/c1-12(14-11-18(21)20(2,3)26-14)7-8-24-17-10-15-13(9-16(17)23-4)5-6-19(22)25-15/h5-7,9-11H,8H2,1-4H3
InChI_3D	1S/C20H20O6/c1-12(14-11-18(21)20(2,3)26-14)7-8-24-17-10-15-13(9-16(17)23-4)5-6-19(22)25-15/h5-7,9-11H,8H2,1-4H3/b12-7+
AuxInfo	1/0/N:16,17,18,19,7,8,13,20,1,2,9,14,3,10,4,5,6,11,12,15,21,22,25,26,23,24/E:(2,3)/rA:46nCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;d7;;d9;s9;s8;;s10w13;s11;s14;s15;s15;;s13;d11;d12;s4s12;s10s15;s5s19;s6s20;s1;s2;s7;s8;s9;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;-2.5565,5.5833,0;-1.744,5.0005,0;-2.2503,6.5369,0;3.4774,1.0034,0;-.8735,3.5031,0;-1.741,4.0005,0;-1.2487,6.5427,0;-2.6056,3.4979,0;.4614,6.9142,0;-1.3584,7.5367,0;-1.732,-.0025,0;-.8705,2.5031,0;-2.8418,7.3432,0;4.3446,1.5014,0;2.6052,1.5109,0;-.9347,5.5885,0;-.8653,-.5013,0;-.8675,1.5031,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;-3.0313,5.4266,0;-.4413,3.7544,0;-2.8569,3.9302,0;-2.3543,3.0656,0;-3.0378,3.2466,0;.5675,6.4256,0;.3552,7.4028,0;.95,7.0203,0;-.8614,7.5915,0;-1.8554,7.4819,0;-1.4132,8.0337,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;-1.3705,2.5016,0;-.3705,2.5046,0;
Duplicates	CHEMBL107636
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107636.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107636.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107636.sdf