CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188999 (2531023)

Formula C₂₄H₂₀O₆

MW 404.42

InChIKey XKGXFFLNAJDQLG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.03

logP 4.8584

PSA 78.13

MR 114.855

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.40278

PM7_Total_Energy_ev -4987.79179

PM7_Electronic_Energy_ev -40475.78404

PM7_Dipole_Debye 6.32722

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.079

PM7_LUMO_Energy_ev -0.918

PM7_COSMO_Area_square_ang 407.5

PM7_COSMO_Volue_cubic_ang 466.42

PM7_Electron_Affinity_ev 0.918

PM7_Ionization_Energy_ev 9.079

PM7_Energy_Gap_ev 8.161

PM7_Global_Hardness_ev 4.0805

PM7_Global_Softness_ev 0.24506800637176818

PM7_Chemical_Potential_ev -4.9985

PM7_Electronigativity_ev 4.9985

PM7_Back_Donation_Energy_ev -1.020125

PM7_Electrophilicity_ev 3.061512345300821

OPENEYE_Name 5-hydroxy-2-phenyl-7-(2,4,6-trimethoxyphenyl)chromen-4-one

SMILES c1ccc(cc1)c2cc(=O)c3c(o2)cc(cc3O)c4c(cc(cc4OC)OC)OC

Canonical_SMILES COc1cc(OC)cc(c1c1cc(O)c2c(c1)oc(cc2=O)c1ccccc1)OC

InChI 1/C24H20O6/c1-27-16-11-20(28-2)23(21(12-16)29-3)15-9-17(25)24-18(26)13-19(30-22(24)10-15)14-7-5-4-6-8-14/h4-13,25H,1-3H3

InChI_3D 1S/C24H20O6/c1-27-16-11-20(28-2)23(21(12-16)29-3)15-9-17(25)24-18(26)13-19(30-22(24)10-15)14-7-5-4-6-8-14/h4-13,25H,1-3H3

AuxInfo 1/0/N:22,23,24,1,2,3,4,5,7,6,8,9,19,12,10,16,15,21,20,17,18,14,11,13,27,25,28,29,30,26/E:(2,3)(5,6)(7,8)(11,12)(20,21)(28,29)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6s7;s10;d4s5;;s6d13;d7s13;d8s9;s8d11;d9s11;;s12d19;s13s19;;;;d21;s14s20;s15;s16s22;s17s23;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s27;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;5.2169,1.0019,0;4.3529,2.5065,0;.868,1.5138,0;;-1.7351,3.0058,0;-2.6025,1.503,0;0,1.0057,0;-.8675,1.5031,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;.868,-.4978,0;-2.6026,2.5082,0;-.8676,2.5083,0;-1.735,.9954,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-3.4665,4.0094,0;-.0038,4.0096,0;-2.601,-.5047,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;-3.4679,3.0094,0;-.0023,3.0096,0;-1.735,-.0046,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.507,0;5.2172,.5019,0;3.9212,2.7588,0;.8678,2.0138,0;-.4327,-.2506,0;-1.7351,3.5058,0;-3.0363,1.2543,0;3.9084,-.2548,0;-2.9665,4.0087,0;-3.9665,4.0101,0;-3.4658,4.5094,0;-.5038,4.0088,0;.4962,4.0103,0;-.0045,4.5096,0;-2.3509,-.9377,0;-2.851,-.0717,0;-3.034,-.7547,0;1.3004,-1.748,0;

Duplicates CHEMBL5188999

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188999.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188999.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188999.sdf

Formula	C₂₄H₂₀O₆
MW	404.42
InChIKey	XKGXFFLNAJDQLG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.03
logP	4.8584
PSA	78.13
MR	114.855
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.40278
PM7_Total_Energy_ev	-4987.79179
PM7_Electronic_Energy_ev	-40475.78404
PM7_Dipole_Debye	6.32722
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.079
PM7_LUMO_Energy_ev	-0.918
PM7_COSMO_Area_square_ang	407.5
PM7_COSMO_Volue_cubic_ang	466.42
PM7_Electron_Affinity_ev	0.918
PM7_Ionization_Energy_ev	9.079
PM7_Energy_Gap_ev	8.161
PM7_Global_Hardness_ev	4.0805
PM7_Global_Softness_ev	0.24506800637176818
PM7_Chemical_Potential_ev	-4.9985
PM7_Electronigativity_ev	4.9985
PM7_Back_Donation_Energy_ev	-1.020125
PM7_Electrophilicity_ev	3.061512345300821
OPENEYE_Name	5-hydroxy-2-phenyl-7-(2,4,6-trimethoxyphenyl)chromen-4-one
SMILES	c1ccc(cc1)c2cc(=O)c3c(o2)cc(cc3O)c4c(cc(cc4OC)OC)OC
Canonical_SMILES	COc1cc(OC)cc(c1c1cc(O)c2c(c1)oc(cc2=O)c1ccccc1)OC
InChI	1/C24H20O6/c1-27-16-11-20(28-2)23(21(12-16)29-3)15-9-17(25)24-18(26)13-19(30-22(24)10-15)14-7-5-4-6-8-14/h4-13,25H,1-3H3
InChI_3D	1S/C24H20O6/c1-27-16-11-20(28-2)23(21(12-16)29-3)15-9-17(25)24-18(26)13-19(30-22(24)10-15)14-7-5-4-6-8-14/h4-13,25H,1-3H3
AuxInfo	1/0/N:22,23,24,1,2,3,4,5,7,6,8,9,19,12,10,16,15,21,20,17,18,14,11,13,27,25,28,29,30,26/E:(2,3)(5,6)(7,8)(11,12)(20,21)(28,29)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6s7;s10;d4s5;;s6d13;d7s13;d8s9;s8d11;d9s11;;s12d19;s13s19;;;;d21;s14s20;s15;s16s22;s17s23;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s27;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;5.2169,1.0019,0;4.3529,2.5065,0;.868,1.5138,0;;-1.7351,3.0058,0;-2.6025,1.503,0;0,1.0057,0;-.8675,1.5031,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;.868,-.4978,0;-2.6026,2.5082,0;-.8676,2.5083,0;-1.735,.9954,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-3.4665,4.0094,0;-.0038,4.0096,0;-2.601,-.5047,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;-3.4679,3.0094,0;-.0023,3.0096,0;-1.735,-.0046,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.507,0;5.2172,.5019,0;3.9212,2.7588,0;.8678,2.0138,0;-.4327,-.2506,0;-1.7351,3.5058,0;-3.0363,1.2543,0;3.9084,-.2548,0;-2.9665,4.0087,0;-3.9665,4.0101,0;-3.4658,4.5094,0;-.5038,4.0088,0;.4962,4.0103,0;-.0045,4.5096,0;-2.3509,-.9377,0;-2.851,-.0717,0;-3.034,-.7547,0;1.3004,-1.748,0;
Duplicates	CHEMBL5188999
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188999.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188999.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188999.sdf