CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194207 (2536794)

Formula C₂₂H₁₆O₅

MW 360.37

InChIKey YGVKKFYKGISQES-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.43

logP 4.5522

PSA 90.9

MR 104.391

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.67586

PM7_Total_Energy_ev -4393.76695

PM7_Electronic_Energy_ev -34190.45216

PM7_Dipole_Debye 7.91772

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.799

PM7_LUMO_Energy_ev -1.097

PM7_COSMO_Area_square_ang 355.07

PM7_COSMO_Volue_cubic_ang 407.85

PM7_Electron_Affinity_ev 1.097

PM7_Ionization_Energy_ev 8.799

PM7_Energy_Gap_ev 7.702

PM7_Global_Hardness_ev 3.851

PM7_Global_Softness_ev 0.25967281225655675

PM7_Chemical_Potential_ev -4.948

PM7_Electronigativity_ev 4.948

PM7_Back_Donation_Energy_ev -0.96275

PM7_Electrophilicity_ev 3.1787462996624254

OPENEYE_Name 5,6,7-trihydroxy-8-(m-tolyl)-2-phenyl-chromen-4-one

SMILES c1ccc(cc1)c2cc(=O)c3c(o2)c(c(c(c3O)O)O)c4cccc(c4)C

Canonical_SMILES Cc1cccc(c1)c1c(O)c(O)c(c2c1oc(cc2=O)c1ccccc1)O

InChI 1/C22H16O5/c1-12-6-5-9-14(10-12)17-19(24)21(26)20(25)18-15(23)11-16(27-22(17)18)13-7-3-2-4-8-13/h2-11,24-26H,1H3

InChI_3D 1S/C22H16O5/c1-12-6-5-9-14(10-12)17-19(24)21(26)20(25)18-15(23)11-16(27-22(17)18)13-7-3-2-4-8-13/h2-11,24-26H,1H3

AuxInfo 1/0/N:22,1,2,3,4,8,6,7,5,9,19,14,12,10,21,20,11,13,16,17,18,15,23,25,26,27,24/E:(3,4)(7,8)/rA:43nCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;s10;d6s7;;d8s9;d11s13;s11;d13;d16s17;;s12d19;s13s19;s14;d21;s15s20;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s22;s22;s22;s25;s26;s27;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;-.0026,4.0148,0;.0021,3.0148,0;5.2169,1.0019,0;4.3529,2.5065,0;.8671,4.519,0;1.7373,3.018,0;.8676,2.5138,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7414,4.0231,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;2.6065,4.5247,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;-.8653,-.5013,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.507,0;-.4364,4.2634,0;-.4304,2.764,0;5.2172,.5019,0;3.9212,2.7588,0;.8647,5.019,0;2.17,2.7675,0;3.9084,-.2548,0;2.3557,4.9572,0;2.8573,4.0921,0;3.0391,4.7754,0;-1.2998,1.2518,0;1.3004,-1.748,0;-.8646,-1.0013,0;

Duplicates CHEMBL5194207

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194207.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194207.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194207.sdf

Formula	C₂₂H₁₆O₅
MW	360.37
InChIKey	YGVKKFYKGISQES-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.43
logP	4.5522
PSA	90.9
MR	104.391
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.67586
PM7_Total_Energy_ev	-4393.76695
PM7_Electronic_Energy_ev	-34190.45216
PM7_Dipole_Debye	7.91772
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.799
PM7_LUMO_Energy_ev	-1.097
PM7_COSMO_Area_square_ang	355.07
PM7_COSMO_Volue_cubic_ang	407.85
PM7_Electron_Affinity_ev	1.097
PM7_Ionization_Energy_ev	8.799
PM7_Energy_Gap_ev	7.702
PM7_Global_Hardness_ev	3.851
PM7_Global_Softness_ev	0.25967281225655675
PM7_Chemical_Potential_ev	-4.948
PM7_Electronigativity_ev	4.948
PM7_Back_Donation_Energy_ev	-0.96275
PM7_Electrophilicity_ev	3.1787462996624254
OPENEYE_Name	5,6,7-trihydroxy-8-(m-tolyl)-2-phenyl-chromen-4-one
SMILES	c1ccc(cc1)c2cc(=O)c3c(o2)c(c(c(c3O)O)O)c4cccc(c4)C
Canonical_SMILES	Cc1cccc(c1)c1c(O)c(O)c(c2c1oc(cc2=O)c1ccccc1)O
InChI	1/C22H16O5/c1-12-6-5-9-14(10-12)17-19(24)21(26)20(25)18-15(23)11-16(27-22(17)18)13-7-3-2-4-8-13/h2-11,24-26H,1H3
InChI_3D	1S/C22H16O5/c1-12-6-5-9-14(10-12)17-19(24)21(26)20(25)18-15(23)11-16(27-22(17)18)13-7-3-2-4-8-13/h2-11,24-26H,1H3
AuxInfo	1/0/N:22,1,2,3,4,8,6,7,5,9,19,14,12,10,21,20,11,13,16,17,18,15,23,25,26,27,24/E:(3,4)(7,8)/rA:43nCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;s10;d6s7;;d8s9;d11s13;s11;d13;d16s17;;s12d19;s13s19;s14;d21;s15s20;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s22;s22;s22;s25;s26;s27;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;-.0026,4.0148,0;.0021,3.0148,0;5.2169,1.0019,0;4.3529,2.5065,0;.8671,4.519,0;1.7373,3.018,0;.8676,2.5138,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7414,4.0231,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;2.6065,4.5247,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;-.8653,-.5013,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.507,0;-.4364,4.2634,0;-.4304,2.764,0;5.2172,.5019,0;3.9212,2.7588,0;.8647,5.019,0;2.17,2.7675,0;3.9084,-.2548,0;2.3557,4.9572,0;2.8573,4.0921,0;3.0391,4.7754,0;-1.2998,1.2518,0;1.3004,-1.748,0;-.8646,-1.0013,0;
Duplicates	CHEMBL5194207
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194207.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194207.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194207.sdf