CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191107 (2533391)

Formula C₂₃H₁₈O₅

MW 374.39

InChIKey BPQYTBXRDZKRIJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4

logP 4.7532

PSA 68.9

MR 107.414

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.64711

PM7_Total_Energy_ev -4542.71203

PM7_Electronic_Energy_ev -35960.34766

PM7_Dipole_Debye 5.13906

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.156

PM7_LUMO_Energy_ev -0.908

PM7_COSMO_Area_square_ang 376.26

PM7_COSMO_Volue_cubic_ang 428.82

PM7_Electron_Affinity_ev 0.908

PM7_Ionization_Energy_ev 9.156

PM7_Energy_Gap_ev 8.248

PM7_Global_Hardness_ev 4.124

PM7_Global_Softness_ev 0.24248302618816683

PM7_Chemical_Potential_ev -5.032

PM7_Electronigativity_ev 5.032

PM7_Back_Donation_Energy_ev -1.031

PM7_Electrophilicity_ev 3.0699592628516004

OPENEYE_Name 3-benzyloxy-5-hydroxy-7-methoxy-2-phenyl-chromen-4-one

SMILES c1ccc(cc1)c2c(c(=O)c3c(o2)cc(cc3O)OC)OCc4ccccc4

Canonical_SMILES COc1cc(O)c2c(c1)oc(c(c2=O)OCc1ccccc1)c1ccccc1

InChI 1/C23H18O5/c1-26-17-12-18(24)20-19(13-17)28-22(16-10-6-3-7-11-16)23(21(20)25)27-14-15-8-4-2-5-9-15/h2-13,24H,14H2,1H3

InChI_3D 1S/C23H18O5/c1-26-17-12-18(24)20-19(13-17)28-22(16-10-6-3-7-11-16)23(21(20)25)27-14-15-8-4-2-5-9-15/h2-13,24H,14H2,1H3

AuxInfo 1/0/N:22,2,1,5,6,3,4,9,10,7,8,12,11,23,15,13,17,18,16,14,20,19,21,26,24,27,28,25/E:(4,5)(6,7)(8,9)(10,11)/rA:46nCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d7s8;;d9s10;d11s14;s11d12;s12d14;s13;s14;d19s20;;s15;d20;s16s19;s18;s17s22;s21s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s22;s23;s23;s26;/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;4.3381,-1.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;-.8675,1.5031,0;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;4.8381,-1.5072,0;3.8381,-1.5046,0;1.3004,-1.748,0;

Duplicates CHEMBL5191107

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191107.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191107.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191107.sdf

Formula	C₂₃H₁₈O₅
MW	374.39
InChIKey	BPQYTBXRDZKRIJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4
logP	4.7532
PSA	68.9
MR	107.414
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.64711
PM7_Total_Energy_ev	-4542.71203
PM7_Electronic_Energy_ev	-35960.34766
PM7_Dipole_Debye	5.13906
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.156
PM7_LUMO_Energy_ev	-0.908
PM7_COSMO_Area_square_ang	376.26
PM7_COSMO_Volue_cubic_ang	428.82
PM7_Electron_Affinity_ev	0.908
PM7_Ionization_Energy_ev	9.156
PM7_Energy_Gap_ev	8.248
PM7_Global_Hardness_ev	4.124
PM7_Global_Softness_ev	0.24248302618816683
PM7_Chemical_Potential_ev	-5.032
PM7_Electronigativity_ev	5.032
PM7_Back_Donation_Energy_ev	-1.031
PM7_Electrophilicity_ev	3.0699592628516004
OPENEYE_Name	3-benzyloxy-5-hydroxy-7-methoxy-2-phenyl-chromen-4-one
SMILES	c1ccc(cc1)c2c(c(=O)c3c(o2)cc(cc3O)OC)OCc4ccccc4
Canonical_SMILES	COc1cc(O)c2c(c1)oc(c(c2=O)OCc1ccccc1)c1ccccc1
InChI	1/C23H18O5/c1-26-17-12-18(24)20-19(13-17)28-22(16-10-6-3-7-11-16)23(21(20)25)27-14-15-8-4-2-5-9-15/h2-13,24H,14H2,1H3
InChI_3D	1S/C23H18O5/c1-26-17-12-18(24)20-19(13-17)28-22(16-10-6-3-7-11-16)23(21(20)25)27-14-15-8-4-2-5-9-15/h2-13,24H,14H2,1H3
AuxInfo	1/0/N:22,2,1,5,6,3,4,9,10,7,8,12,11,23,15,13,17,18,16,14,20,19,21,26,24,27,28,25/E:(4,5)(6,7)(8,9)(10,11)/rA:46nCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d7s8;;d9s10;d11s14;s11d12;s12d14;s13;s14;d19s20;;s15;d20;s16s19;s18;s17s22;s21s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s22;s23;s23;s26;/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;4.3381,-1.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;-.8675,1.5031,0;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;4.8381,-1.5072,0;3.8381,-1.5046,0;1.3004,-1.748,0;
Duplicates	CHEMBL5191107
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191107.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191107.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191107.sdf