CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28157 (8062)

Formula C₁₅H₁₂O₄

MW 256.26

InChIKey URFCJEUYXNAHFI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.46

logP 2.8043

PSA 66.76

MR 69.5475

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.95445

PM7_Total_Energy_ev -3185.5142

PM7_Electronic_Energy_ev -20335.37366

PM7_Dipole_Debye 2.36262

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.548

PM7_LUMO_Energy_ev -0.694

PM7_COSMO_Area_square_ang 266.14

PM7_COSMO_Volue_cubic_ang 287.35

PM7_Electron_Affinity_ev 0.694

PM7_Ionization_Energy_ev 9.548

PM7_Energy_Gap_ev 8.854

PM7_Global_Hardness_ev 4.427

PM7_Global_Softness_ev 0.225886604924328

PM7_Chemical_Potential_ev -5.121

PM7_Electronigativity_ev 5.121

PM7_Back_Donation_Energy_ev -1.10675

PM7_Electrophilicity_ev 2.9618975604246667

OPENEYE_Name (2~{S})-5,7-dihydroxy-2-phenyl-chroman-4-one

SMILES c1ccc(cc1)C2CC(=O)c3c(cc(cc3O)O)O2

Canonical_SMILES Oc1cc2O[C@@H](CC(=O)c2c(c1)O)c1ccccc1

InChI 1/C15H12O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,13,16-17H,8H2

InChI_3D 1S/C15H12O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,13,16-17H,8H2/t13-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,7,6,14,9,11,12,13,15,10,8,18,19,16,17/E:(2,3)(4,5)/rA:31cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s8;s6d7;s7d8;s8;s13;s9s14;d13;s10s15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s18;s19;/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;3.4761,-.0036,0;3.4774,1.0034,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;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;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-1.2998,1.2518,0;1.3004,-1.748,0;

Duplicates ChEBI28157

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28157.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28157.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28157.sdf

Formula	C₁₅H₁₂O₄
MW	256.26
InChIKey	URFCJEUYXNAHFI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.46
logP	2.8043
PSA	66.76
MR	69.5475
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.95445
PM7_Total_Energy_ev	-3185.5142
PM7_Electronic_Energy_ev	-20335.37366
PM7_Dipole_Debye	2.36262
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.548
PM7_LUMO_Energy_ev	-0.694
PM7_COSMO_Area_square_ang	266.14
PM7_COSMO_Volue_cubic_ang	287.35
PM7_Electron_Affinity_ev	0.694
PM7_Ionization_Energy_ev	9.548
PM7_Energy_Gap_ev	8.854
PM7_Global_Hardness_ev	4.427
PM7_Global_Softness_ev	0.225886604924328
PM7_Chemical_Potential_ev	-5.121
PM7_Electronigativity_ev	5.121
PM7_Back_Donation_Energy_ev	-1.10675
PM7_Electrophilicity_ev	2.9618975604246667
OPENEYE_Name	(2~{S})-5,7-dihydroxy-2-phenyl-chroman-4-one
SMILES	c1ccc(cc1)C2CC(=O)c3c(cc(cc3O)O)O2
Canonical_SMILES	Oc1cc2O[C@@H](CC(=O)c2c(c1)O)c1ccccc1
InChI	1/C15H12O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,13,16-17H,8H2
InChI_3D	1S/C15H12O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,13,16-17H,8H2/t13-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,7,6,14,9,11,12,13,15,10,8,18,19,16,17/E:(2,3)(4,5)/rA:31cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s8;s6d7;s7d8;s8;s13;s9s14;d13;s10s15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s18;s19;/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;3.4761,-.0036,0;3.4774,1.0034,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;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;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-1.2998,1.2518,0;1.3004,-1.748,0;
Duplicates	ChEBI28157
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28157.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28157.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28157.sdf