CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188426 (2530401)

Formula C₂₄H₂₀O₅

MW 388.42

InChIKey SYAPZOACBBPGKH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.4

logP 5.0562

PSA 57.9

MR 111.883

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.39841

PM7_Total_Energy_ev -4691.79877

PM7_Electronic_Energy_ev -38387.56186

PM7_Dipole_Debye 4.16185

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.981

PM7_LUMO_Energy_ev -0.711

PM7_COSMO_Area_square_ang 393.93

PM7_COSMO_Volue_cubic_ang 452.85

PM7_Electron_Affinity_ev 0.711

PM7_Ionization_Energy_ev 8.981

PM7_Energy_Gap_ev 8.27

PM7_Global_Hardness_ev 4.135

PM7_Global_Softness_ev 0.2418379685610641

PM7_Chemical_Potential_ev -4.846

PM7_Electronigativity_ev 4.846

PM7_Back_Donation_Energy_ev -1.03375

PM7_Electrophilicity_ev 2.839627085852479

OPENEYE_Name 3-benzyloxy-5,7-dimethoxy-2-phenyl-chromen-4-one

SMILES c1ccc(cc1)c2c(c(=O)c3c(o2)cc(cc3OC)OC)OCc4ccccc4

Canonical_SMILES COc1cc(OC)cc2c1c(=O)c(c(o2)c1ccccc1)OCc1ccccc1

InChI 1/C24H20O5/c1-26-18-13-19(27-2)21-20(14-18)29-23(17-11-7-4-8-12-17)24(22(21)25)28-15-16-9-5-3-6-10-16/h3-14H,15H2,1-2H3

InChI_3D 1S/C24H20O5/c1-26-18-13-19(27-2)21-20(14-18)29-23(17-11-7-4-8-12-17)24(22(21)25)28-15-16-9-5-3-6-10-16/h3-14H,15H2,1-2H3

AuxInfo 1/0/N:22,23,2,1,5,6,3,4,9,10,7,8,12,11,24,15,13,17,18,16,14,20,19,21,25,27,28,29,26/E:(5,6)(7,8)(9,10)(11,12)/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d7s8;;d9s10;d11s14;s11d12;s12d14;s13;s14;d19s20;;;s15;d20;s16s19;s17s22;s18s23;s21s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s22;s23;s23;s23;s24;s24;/rC:6.088,2.5025,0;4.3301,-4.5163,0;6.0886,1.5025,0;5.2246,3.0071,0;5.1989,-4.0211,0;3.4639,-4.0165,0;5.2169,1.0019,0;4.3529,2.5065,0;5.2016,-3.0159,0;3.4666,-3.0113,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;4.3354,-2.5059,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-1.732,1.0005,0;.0012,-1.9973,0;4.3381,-1.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;4.3408,-.5059,0;6.5216,2.7515,0;4.3287,-5.0163,0;6.5213,1.2521,0;5.2265,3.507,0;5.6309,-4.2729,0;3.0306,-4.266,0;5.2172,.5019,0;3.9212,2.7588,0;5.636,-2.7684,0;3.0335,-2.7614,0;.8678,2.0138,0;-.4327,-.2506,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;4.8381,-1.5072,0;3.8381,-1.5046,0;

Duplicates CHEMBL5188426

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188426.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188426.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188426.sdf

Formula	C₂₄H₂₀O₅
MW	388.42
InChIKey	SYAPZOACBBPGKH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.4
logP	5.0562
PSA	57.9
MR	111.883
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.39841
PM7_Total_Energy_ev	-4691.79877
PM7_Electronic_Energy_ev	-38387.56186
PM7_Dipole_Debye	4.16185
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.981
PM7_LUMO_Energy_ev	-0.711
PM7_COSMO_Area_square_ang	393.93
PM7_COSMO_Volue_cubic_ang	452.85
PM7_Electron_Affinity_ev	0.711
PM7_Ionization_Energy_ev	8.981
PM7_Energy_Gap_ev	8.27
PM7_Global_Hardness_ev	4.135
PM7_Global_Softness_ev	0.2418379685610641
PM7_Chemical_Potential_ev	-4.846
PM7_Electronigativity_ev	4.846
PM7_Back_Donation_Energy_ev	-1.03375
PM7_Electrophilicity_ev	2.839627085852479
OPENEYE_Name	3-benzyloxy-5,7-dimethoxy-2-phenyl-chromen-4-one
SMILES	c1ccc(cc1)c2c(c(=O)c3c(o2)cc(cc3OC)OC)OCc4ccccc4
Canonical_SMILES	COc1cc(OC)cc2c1c(=O)c(c(o2)c1ccccc1)OCc1ccccc1
InChI	1/C24H20O5/c1-26-18-13-19(27-2)21-20(14-18)29-23(17-11-7-4-8-12-17)24(22(21)25)28-15-16-9-5-3-6-10-16/h3-14H,15H2,1-2H3
InChI_3D	1S/C24H20O5/c1-26-18-13-19(27-2)21-20(14-18)29-23(17-11-7-4-8-12-17)24(22(21)25)28-15-16-9-5-3-6-10-16/h3-14H,15H2,1-2H3
AuxInfo	1/0/N:22,23,2,1,5,6,3,4,9,10,7,8,12,11,24,15,13,17,18,16,14,20,19,21,25,27,28,29,26/E:(5,6)(7,8)(9,10)(11,12)/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d7s8;;d9s10;d11s14;s11d12;s12d14;s13;s14;d19s20;;;s15;d20;s16s19;s17s22;s18s23;s21s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s22;s23;s23;s23;s24;s24;/rC:6.088,2.5025,0;4.3301,-4.5163,0;6.0886,1.5025,0;5.2246,3.0071,0;5.1989,-4.0211,0;3.4639,-4.0165,0;5.2169,1.0019,0;4.3529,2.5065,0;5.2016,-3.0159,0;3.4666,-3.0113,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;4.3354,-2.5059,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-1.732,1.0005,0;.0012,-1.9973,0;4.3381,-1.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;4.3408,-.5059,0;6.5216,2.7515,0;4.3287,-5.0163,0;6.5213,1.2521,0;5.2265,3.507,0;5.6309,-4.2729,0;3.0306,-4.266,0;5.2172,.5019,0;3.9212,2.7588,0;5.636,-2.7684,0;3.0335,-2.7614,0;.8678,2.0138,0;-.4327,-.2506,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;4.8381,-1.5072,0;3.8381,-1.5046,0;
Duplicates	CHEMBL5188426
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188426.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188426.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188426.sdf