CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185806 (100394)

Formula C₂₃H₁₆O₅

MW 372.38

InChIKey FKAOXSDPCYTXNP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.16

logP 5.2175

PSA 79.9

MR 104.755

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.08193

PM7_Total_Energy_ev -4516.24987

PM7_Electronic_Energy_ev -33151.25077

PM7_Dipole_Debye 2.15004

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.744

PM7_LUMO_Energy_ev -0.918

PM7_COSMO_Area_square_ang 377.83

PM7_COSMO_Volue_cubic_ang 417.34

PM7_Electron_Affinity_ev 0.918

PM7_Ionization_Energy_ev 8.744

PM7_Energy_Gap_ev 7.826

PM7_Global_Hardness_ev 3.913

PM7_Global_Softness_ev 0.2555583950932788

PM7_Chemical_Potential_ev -4.831

PM7_Electronigativity_ev 4.831

PM7_Back_Donation_Energy_ev -0.97825

PM7_Electrophilicity_ev 2.982182596473294

OPENEYE_Name (2~{S})-7-hydroxy-2-[2-(4-hydroxyphenyl)benzofuran-5-yl]chroman-4-one

SMILES c1cc(ccc1c2cc3cc(ccc3o2)C4CC(=O)c5ccc(cc5O4)O)O

Canonical_SMILES Oc1ccc(cc1)c1cc2c(o1)ccc(c2)[C@@H]1CC(=O)c2c(O1)cc(cc2)O

InChI 1/C23H16O5/c24-16-4-1-13(2-5-16)21-10-15-9-14(3-8-20(15)27-21)22-12-19(26)18-7-6-17(25)11-23(18)28-22/h1-11,22,24-25H,12H2

InChI_3D 1S/C23H16O5/c24-16-4-1-13(2-5-16)21-10-15-9-14(3-8-20(15)27-21)22-12-19(26)18-7-6-17(25)11-23(18)28-22/h1-11,22,24-25H,12H2/t22-/m0/s1

AuxInfo 1/0/N:1,2,4,6,7,8,3,5,9,10,11,22,13,15,12,18,19,14,21,16,20,23,17,27,28,24,25,26/E:(1,2)(4,5)/rA:44cCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:;;;d4;d1;s2;d3;;;;s9s10;s1d2;s3;s4d9;s5d12;s11d14;s6d7;s8d11;d10s13;s14;s21;s15s22;d21;s16s20;s17s23;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s27;s28;/rC:6.6226,6.0547,0;7.7324,4.721,0;.868,-.4978,0;3.1786,2.7153,0;3.5209,3.661,0;7.3952,6.6976,0;8.505,5.364,0;;4.8076,2.1147,0;6.0925,3.425,0;.868,1.5138,0;5.1572,3.0516,0;6.7951,5.0696,0;1.736,-.0012,0;3.8219,1.9422,0;4.5131,3.8257,0;1.7374,1.0057,0;8.3404,6.3556,0;0,1.0057,0;6.0264,4.43,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;2.5999,-1.5032,0;5.0503,4.6775,0;2.6052,1.5109,0;9.109,6.9953,0;-.8675,1.5031,0;6.1532,6.2269,0;7.8165,4.2282,0;.8677,-.9978,0;2.6861,2.6291,0;3.2011,4.0454,0;7.3089,7.1901,0;8.9737,5.1897,0;-.4327,-.2506,0;5.1272,1.7302,0;6.5154,3.1582,0;.8678,2.0138,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;9.0242,7.488,0;-1.2998,1.2518,0;

Duplicates ChEBI185806

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185806.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185806.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185806.sdf

Formula	C₂₃H₁₆O₅
MW	372.38
InChIKey	FKAOXSDPCYTXNP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.16
logP	5.2175
PSA	79.9
MR	104.755
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.08193
PM7_Total_Energy_ev	-4516.24987
PM7_Electronic_Energy_ev	-33151.25077
PM7_Dipole_Debye	2.15004
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.744
PM7_LUMO_Energy_ev	-0.918
PM7_COSMO_Area_square_ang	377.83
PM7_COSMO_Volue_cubic_ang	417.34
PM7_Electron_Affinity_ev	0.918
PM7_Ionization_Energy_ev	8.744
PM7_Energy_Gap_ev	7.826
PM7_Global_Hardness_ev	3.913
PM7_Global_Softness_ev	0.2555583950932788
PM7_Chemical_Potential_ev	-4.831
PM7_Electronigativity_ev	4.831
PM7_Back_Donation_Energy_ev	-0.97825
PM7_Electrophilicity_ev	2.982182596473294
OPENEYE_Name	(2~{S})-7-hydroxy-2-[2-(4-hydroxyphenyl)benzofuran-5-yl]chroman-4-one
SMILES	c1cc(ccc1c2cc3cc(ccc3o2)C4CC(=O)c5ccc(cc5O4)O)O
Canonical_SMILES	Oc1ccc(cc1)c1cc2c(o1)ccc(c2)[C@@H]1CC(=O)c2c(O1)cc(cc2)O
InChI	1/C23H16O5/c24-16-4-1-13(2-5-16)21-10-15-9-14(3-8-20(15)27-21)22-12-19(26)18-7-6-17(25)11-23(18)28-22/h1-11,22,24-25H,12H2
InChI_3D	1S/C23H16O5/c24-16-4-1-13(2-5-16)21-10-15-9-14(3-8-20(15)27-21)22-12-19(26)18-7-6-17(25)11-23(18)28-22/h1-11,22,24-25H,12H2/t22-/m0/s1
AuxInfo	1/0/N:1,2,4,6,7,8,3,5,9,10,11,22,13,15,12,18,19,14,21,16,20,23,17,27,28,24,25,26/E:(1,2)(4,5)/rA:44cCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:;;;d4;d1;s2;d3;;;;s9s10;s1d2;s3;s4d9;s5d12;s11d14;s6d7;s8d11;d10s13;s14;s21;s15s22;d21;s16s20;s17s23;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s27;s28;/rC:6.6226,6.0547,0;7.7324,4.721,0;.868,-.4978,0;3.1786,2.7153,0;3.5209,3.661,0;7.3952,6.6976,0;8.505,5.364,0;;4.8076,2.1147,0;6.0925,3.425,0;.868,1.5138,0;5.1572,3.0516,0;6.7951,5.0696,0;1.736,-.0012,0;3.8219,1.9422,0;4.5131,3.8257,0;1.7374,1.0057,0;8.3404,6.3556,0;0,1.0057,0;6.0264,4.43,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;2.5999,-1.5032,0;5.0503,4.6775,0;2.6052,1.5109,0;9.109,6.9953,0;-.8675,1.5031,0;6.1532,6.2269,0;7.8165,4.2282,0;.8677,-.9978,0;2.6861,2.6291,0;3.2011,4.0454,0;7.3089,7.1901,0;8.9737,5.1897,0;-.4327,-.2506,0;5.1272,1.7302,0;6.5154,3.1582,0;.8678,2.0138,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;9.0242,7.488,0;-1.2998,1.2518,0;
Duplicates	ChEBI185806
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185806.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185806.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185806.sdf