CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28103 (8028)

Formula C₁₅H₁₂O₅

MW 272.26

InChIKey SUYJZKRQHBQNCA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.74

logP 1.7751

PSA 86.99

MR 70.7093

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.99192

PM7_Total_Energy_ev -3480.51

PM7_Electronic_Energy_ev -22707.23058

PM7_Dipole_Debye 3.59614

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.683

PM7_LUMO_Energy_ev -0.909

PM7_COSMO_Area_square_ang 272.66

PM7_COSMO_Volue_cubic_ang 297.41

PM7_Electron_Affinity_ev 0.909

PM7_Ionization_Energy_ev 9.683

PM7_Energy_Gap_ev 8.774

PM7_Global_Hardness_ev 4.387

PM7_Global_Softness_ev 0.22794620469569182

PM7_Chemical_Potential_ev -5.296

PM7_Electronigativity_ev 5.296

PM7_Back_Donation_Energy_ev -1.09675

PM7_Electrophilicity_ev 3.1966738089810804

OPENEYE_Name (2~{R},3~{R})-3,5,7-trihydroxy-2-phenyl-chroman-4-one

SMILES c1ccc(cc1)C2C(C(=O)c3c(cc(cc3O)O)O2)O

Canonical_SMILES Oc1cc2O[C@H](c3ccccc3)[C@H](C(=O)c2c(c1)O)O

InChI 1/C15H12O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,14-17,19H

InChI_3D 1S/C15H12O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,14-17,19H/t14-,15+/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,7,6,9,11,12,10,8,13,15,14,18,19,16,20,17/E:(2,3)(4,5)/rA:32cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s8;s6d7;s7d8;s8;s9;s13s14;d13;s10s14;s11;s12;s15;s1;s2;s3;s4;s5;s6;s7;s14;s15;s18;s19;s20;/rC:4.5146,3.8295,0;5.1576,3.0636,0;3.5288,3.6613,0;4.8112,2.1199,0;3.1825,2.7177,0;.868,1.5138,0;;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;5.2002,.2965,0;4.6869,4.2989,0;5.6501,3.1498,0;3.209,4.0457,0;5.1327,1.737,0;2.6896,2.6336,0;.8678,2.0138,0;-.4327,-.2506,0;3.9696,.9156,0;3.6456,-.474,0;-1.2998,1.2518,0;1.3004,-1.748,0;5.5207,-.0873,0;

Duplicates ChEBI28103

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28103.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28103.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28103.sdf

Formula	C₁₅H₁₂O₅
MW	272.26
InChIKey	SUYJZKRQHBQNCA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.74
logP	1.7751
PSA	86.99
MR	70.7093
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.99192
PM7_Total_Energy_ev	-3480.51
PM7_Electronic_Energy_ev	-22707.23058
PM7_Dipole_Debye	3.59614
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.683
PM7_LUMO_Energy_ev	-0.909
PM7_COSMO_Area_square_ang	272.66
PM7_COSMO_Volue_cubic_ang	297.41
PM7_Electron_Affinity_ev	0.909
PM7_Ionization_Energy_ev	9.683
PM7_Energy_Gap_ev	8.774
PM7_Global_Hardness_ev	4.387
PM7_Global_Softness_ev	0.22794620469569182
PM7_Chemical_Potential_ev	-5.296
PM7_Electronigativity_ev	5.296
PM7_Back_Donation_Energy_ev	-1.09675
PM7_Electrophilicity_ev	3.1966738089810804
OPENEYE_Name	(2~{R},3~{R})-3,5,7-trihydroxy-2-phenyl-chroman-4-one
SMILES	c1ccc(cc1)C2C(C(=O)c3c(cc(cc3O)O)O2)O
Canonical_SMILES	Oc1cc2O[C@H](c3ccccc3)[C@H](C(=O)c2c(c1)O)O
InChI	1/C15H12O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,14-17,19H
InChI_3D	1S/C15H12O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,14-17,19H/t14-,15+/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,7,6,9,11,12,10,8,13,15,14,18,19,16,20,17/E:(2,3)(4,5)/rA:32cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s8;s6d7;s7d8;s8;s9;s13s14;d13;s10s14;s11;s12;s15;s1;s2;s3;s4;s5;s6;s7;s14;s15;s18;s19;s20;/rC:4.5146,3.8295,0;5.1576,3.0636,0;3.5288,3.6613,0;4.8112,2.1199,0;3.1825,2.7177,0;.868,1.5138,0;;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;5.2002,.2965,0;4.6869,4.2989,0;5.6501,3.1498,0;3.209,4.0457,0;5.1327,1.737,0;2.6896,2.6336,0;.8678,2.0138,0;-.4327,-.2506,0;3.9696,.9156,0;3.6456,-.474,0;-1.2998,1.2518,0;1.3004,-1.748,0;5.5207,-.0873,0;
Duplicates	ChEBI28103
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28103.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28103.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28103.sdf