CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187314 (101744)

Formula C₁₅H₁₀O₄

MW 254.24

InChIKey GHZIEKMHELHOCL-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 1.43

logP 2.8712

PSA 70.67

MR 71.966

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.2655

PM7_Total_Energy_ev -3157.43329

PM7_Electronic_Energy_ev -19385.89614

PM7_Dipole_Debye 3.48061

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.907

PM7_LUMO_Energy_ev -0.958

PM7_COSMO_Area_square_ang 262.93

PM7_COSMO_Volue_cubic_ang 282.12

PM7_Electron_Affinity_ev 0.958

PM7_Ionization_Energy_ev 8.907

PM7_Energy_Gap_ev 7.949

PM7_Global_Hardness_ev 3.9745

PM7_Global_Softness_ev 0.2516039753428104

PM7_Chemical_Potential_ev -4.9325

PM7_Electronigativity_ev 4.9325

PM7_Back_Donation_Energy_ev -0.993625

PM7_Electrophilicity_ev 3.0607065354132597

OPENEYE_Name 8-hydroxy-3-(4-hydroxyphenyl)chromen-4-one

SMILES c1cc2c(c(c1)O)occ(c2=O)c3ccc(cc3)O

Canonical_SMILES Oc1ccc(cc1)c1coc2c(c1=O)cccc2O

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

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

AuxInfo 1/0/N:1,2,5,3,4,6,7,13,8,11,9,14,12,15,10,18,19,16,17/E:(4,5)(6,7)/rA:29nCCCCCCCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;;;s1;d3;s4;s3d4;s2;d9;s6d7;d5s10;;s8d13;s9s14;d15;s10s13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s18;s19;/rC:;.868,-.4978,0;5.2067,-.0057,0;4.3352,-1.5059,0;0,1.0057,0;6.0759,-.5106,0;5.2044,-2.0109,0;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;6.0791,-1.5158,0;.868,1.5138,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;2.5999,-1.5032,0;2.6052,1.5109,0;6.9438,-2.0181,0;.8676,2.5138,0;-.4327,-.2506,0;.8677,-.9978,0;5.2073,.4943,0;3.9012,-1.7541,0;-.4338,1.2544,0;6.5088,-.2605,0;5.2016,-2.5108,0;3.911,1.2524,0;7.3775,-1.7692,0;.4345,2.7636,0;

Duplicates ChEBI187314

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187314.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187314.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187314.sdf

Formula	C₁₅H₁₀O₄
MW	254.24
InChIKey	GHZIEKMHELHOCL-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	1.43
logP	2.8712
PSA	70.67
MR	71.966
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.2655
PM7_Total_Energy_ev	-3157.43329
PM7_Electronic_Energy_ev	-19385.89614
PM7_Dipole_Debye	3.48061
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.907
PM7_LUMO_Energy_ev	-0.958
PM7_COSMO_Area_square_ang	262.93
PM7_COSMO_Volue_cubic_ang	282.12
PM7_Electron_Affinity_ev	0.958
PM7_Ionization_Energy_ev	8.907
PM7_Energy_Gap_ev	7.949
PM7_Global_Hardness_ev	3.9745
PM7_Global_Softness_ev	0.2516039753428104
PM7_Chemical_Potential_ev	-4.9325
PM7_Electronigativity_ev	4.9325
PM7_Back_Donation_Energy_ev	-0.993625
PM7_Electrophilicity_ev	3.0607065354132597
OPENEYE_Name	8-hydroxy-3-(4-hydroxyphenyl)chromen-4-one
SMILES	c1cc2c(c(c1)O)occ(c2=O)c3ccc(cc3)O
Canonical_SMILES	Oc1ccc(cc1)c1coc2c(c1=O)cccc2O
InChI	1/C15H10O4/c16-10-6-4-9(5-7-10)12-8-19-15-11(14(12)18)2-1-3-13(15)17/h1-8,16-17H
InChI_3D	1S/C15H10O4/c16-10-6-4-9(5-7-10)12-8-19-15-11(14(12)18)2-1-3-13(15)17/h1-8,16-17H
AuxInfo	1/0/N:1,2,5,3,4,6,7,13,8,11,9,14,12,15,10,18,19,16,17/E:(4,5)(6,7)/rA:29nCCCCCCCCCCCCCCCOOOOHHHHHHHHHH/rB:d1;;;s1;d3;s4;s3d4;s2;d9;s6d7;d5s10;;s8d13;s9s14;d15;s10s13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s18;s19;/rC:;.868,-.4978,0;5.2067,-.0057,0;4.3352,-1.5059,0;0,1.0057,0;6.0759,-.5106,0;5.2044,-2.0109,0;4.3408,-.5059,0;1.736,-.0012,0;1.7374,1.0057,0;6.0791,-1.5158,0;.868,1.5138,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;2.5999,-1.5032,0;2.6052,1.5109,0;6.9438,-2.0181,0;.8676,2.5138,0;-.4327,-.2506,0;.8677,-.9978,0;5.2073,.4943,0;3.9012,-1.7541,0;-.4338,1.2544,0;6.5088,-.2605,0;5.2016,-2.5108,0;3.911,1.2524,0;7.3775,-1.7692,0;.4345,2.7636,0;
Duplicates	ChEBI187314
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187314.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187314.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187314.sdf