CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183558 (98368)

Formula C₁₅H₁₀O₄

MW 254.24

InChIKey TZRNJQYCOSMOJS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

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 2.03

logP 2.8712

PSA 70.67

MR 71.966

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.93909

PM7_Total_Energy_ev -3157.47844

PM7_Electronic_Energy_ev -19621.24562

PM7_Dipole_Debye 4.30182

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.136

PM7_LUMO_Energy_ev -1.244

PM7_COSMO_Area_square_ang 263.21

PM7_COSMO_Volue_cubic_ang 285.8

PM7_Electron_Affinity_ev 1.244

PM7_Ionization_Energy_ev 9.136

PM7_Energy_Gap_ev 7.892

PM7_Global_Hardness_ev 3.946

PM7_Global_Softness_ev 0.25342118601115055

PM7_Chemical_Potential_ev -5.19

PM7_Electronigativity_ev 5.19

PM7_Back_Donation_Energy_ev -0.9865

PM7_Electrophilicity_ev 3.413089204257476

OPENEYE_Name 6,7-dihydroxy-4-phenyl-chromen-2-one

SMILES c1ccc(cc1)c2c3cc(c(cc3oc(=O)c2)O)O

Canonical_SMILES O=c1oc2cc(O)c(cc2c(c1)c1ccccc1)O

InChI 1/C15H10O4/c16-12-6-11-10(9-4-2-1-3-5-9)7-15(18)19-14(11)8-13(12)17/h1-8,16-17H

InChI_3D 1S/C15H10O4/c16-12-6-11-10(9-4-2-1-3-5-9)7-15(18)19-14(11)8-13(12)17/h1-8,16-17H

AuxInfo 1/0/N:1,2,3,4,5,6,13,7,8,14,9,11,12,10,15,18,19,16,17/E:(2,3)(4,5)/rA:29nCCCCCCCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;d7s9;s6;s7d11;;s8s9d13;s13;d15;s10s15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s18;s19;/rC:2.5923,-4.2636,0;1.7261,-3.7637,0;3.4611,-3.7685,0;1.7289,-2.7585,0;3.4639,-2.7633,0;.868,-.4978,0;.868,1.5138,0;2.5978,-2.2532,0;1.736,-.0012,0;1.7374,1.0057,0;;0,1.0057,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;4.3446,1.5014,0;2.6052,1.5109,0;-.8653,-.5013,0;-.8675,1.5031,0;2.5909,-4.7636,0;1.2928,-4.0131,0;3.8931,-4.0203,0;1.2958,-2.5086,0;3.8983,-2.5157,0;.8677,-.9978,0;.8678,2.0138,0;3.9084,-.2548,0;-.8646,-1.0013,0;-1.2998,1.2518,0;

Duplicates ChEBI183558

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183558.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183558.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183558.sdf

Formula	C₁₅H₁₀O₄
MW	254.24
InChIKey	TZRNJQYCOSMOJS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
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	2.03
logP	2.8712
PSA	70.67
MR	71.966
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.93909
PM7_Total_Energy_ev	-3157.47844
PM7_Electronic_Energy_ev	-19621.24562
PM7_Dipole_Debye	4.30182
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.136
PM7_LUMO_Energy_ev	-1.244
PM7_COSMO_Area_square_ang	263.21
PM7_COSMO_Volue_cubic_ang	285.8
PM7_Electron_Affinity_ev	1.244
PM7_Ionization_Energy_ev	9.136
PM7_Energy_Gap_ev	7.892
PM7_Global_Hardness_ev	3.946
PM7_Global_Softness_ev	0.25342118601115055
PM7_Chemical_Potential_ev	-5.19
PM7_Electronigativity_ev	5.19
PM7_Back_Donation_Energy_ev	-0.9865
PM7_Electrophilicity_ev	3.413089204257476
OPENEYE_Name	6,7-dihydroxy-4-phenyl-chromen-2-one
SMILES	c1ccc(cc1)c2c3cc(c(cc3oc(=O)c2)O)O
Canonical_SMILES	O=c1oc2cc(O)c(cc2c(c1)c1ccccc1)O
InChI	1/C15H10O4/c16-12-6-11-10(9-4-2-1-3-5-9)7-15(18)19-14(11)8-13(12)17/h1-8,16-17H
InChI_3D	1S/C15H10O4/c16-12-6-11-10(9-4-2-1-3-5-9)7-15(18)19-14(11)8-13(12)17/h1-8,16-17H
AuxInfo	1/0/N:1,2,3,4,5,6,13,7,8,14,9,11,12,10,15,18,19,16,17/E:(2,3)(4,5)/rA:29nCCCCCCCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;d7s9;s6;s7d11;;s8s9d13;s13;d15;s10s15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s18;s19;/rC:2.5923,-4.2636,0;1.7261,-3.7637,0;3.4611,-3.7685,0;1.7289,-2.7585,0;3.4639,-2.7633,0;.868,-.4978,0;.868,1.5138,0;2.5978,-2.2532,0;1.736,-.0012,0;1.7374,1.0057,0;;0,1.0057,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;4.3446,1.5014,0;2.6052,1.5109,0;-.8653,-.5013,0;-.8675,1.5031,0;2.5909,-4.7636,0;1.2928,-4.0131,0;3.8931,-4.0203,0;1.2958,-2.5086,0;3.8983,-2.5157,0;.8677,-.9978,0;.8678,2.0138,0;3.9084,-.2548,0;-.8646,-1.0013,0;-1.2998,1.2518,0;
Duplicates	ChEBI183558
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183558.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183558.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183558.sdf