CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5078 (2136)

Formula C₁₅H₁₀O₃

MW 238.24

InChIKey HVQAJTFOCKOKIN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.26

logP 3.1656

PSA 50.44

MR 69.943

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.15512

PM7_Total_Energy_ev -2861.99267

PM7_Electronic_Energy_ev -17760.85606

PM7_Dipole_Debye 2.9077

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.067

PM7_LUMO_Energy_ev -1.053

PM7_COSMO_Area_square_ang 254.35

PM7_COSMO_Volue_cubic_ang 269.2

PM7_Electron_Affinity_ev 1.053

PM7_Ionization_Energy_ev 9.067

PM7_Energy_Gap_ev 8.014

PM7_Global_Hardness_ev 4.007

PM7_Global_Softness_ev 0.2495632642874969

PM7_Chemical_Potential_ev -5.06

PM7_Electronigativity_ev 5.06

PM7_Back_Donation_Energy_ev -1.00175

PM7_Electrophilicity_ev 3.1948589967556775

OPENEYE_Name 3-hydroxy-2-phenyl-chromen-4-one

SMILES c1ccc(cc1)c2c(c(=O)c3ccccc3o2)O

Canonical_SMILES O=c1c(O)c(oc2c1cccc2)c1ccccc1

InChI 1/C15H10O3/c16-13-11-8-4-5-9-12(11)18-15(14(13)17)10-6-2-1-3-7-10/h1-9,17H

InChI_3D 1S/C15H10O3/c16-13-11-8-4-5-9-12(11)18-15(14(13)17)10-6-2-1-3-7-10/h1-9,17H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,14,15,13,16,18,17/E:(2,3)(6,7)/rA:28nCCCCCCCCCCCCCCCOOOHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s10;s11;d13s14;d14;s12s13;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;;0,1.0057,0;5.2169,1.0019,0;4.3529,2.5065,0;.868,-.4978,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;2.5998,-1.5032,0;2.6052,1.5109,0;4.3408,-.5059,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.507,0;-.4327,-.2506,0;-.4338,1.2544,0;5.2172,.5019,0;3.9212,2.7588,0;.8677,-.9978,0;.8678,2.0138,0;4.3394,-1.0059,0;

Duplicates ChEBI5078

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5078.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5078.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5078.sdf

Formula	C₁₅H₁₀O₃
MW	238.24
InChIKey	HVQAJTFOCKOKIN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.26
logP	3.1656
PSA	50.44
MR	69.943
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.15512
PM7_Total_Energy_ev	-2861.99267
PM7_Electronic_Energy_ev	-17760.85606
PM7_Dipole_Debye	2.9077
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.067
PM7_LUMO_Energy_ev	-1.053
PM7_COSMO_Area_square_ang	254.35
PM7_COSMO_Volue_cubic_ang	269.2
PM7_Electron_Affinity_ev	1.053
PM7_Ionization_Energy_ev	9.067
PM7_Energy_Gap_ev	8.014
PM7_Global_Hardness_ev	4.007
PM7_Global_Softness_ev	0.2495632642874969
PM7_Chemical_Potential_ev	-5.06
PM7_Electronigativity_ev	5.06
PM7_Back_Donation_Energy_ev	-1.00175
PM7_Electrophilicity_ev	3.1948589967556775
OPENEYE_Name	3-hydroxy-2-phenyl-chromen-4-one
SMILES	c1ccc(cc1)c2c(c(=O)c3ccccc3o2)O
Canonical_SMILES	O=c1c(O)c(oc2c1cccc2)c1ccccc1
InChI	1/C15H10O3/c16-13-11-8-4-5-9-12(11)18-15(14(13)17)10-6-2-1-3-7-10/h1-9,17H
InChI_3D	1S/C15H10O3/c16-13-11-8-4-5-9-12(11)18-15(14(13)17)10-6-2-1-3-7-10/h1-9,17H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,14,15,13,16,18,17/E:(2,3)(6,7)/rA:28nCCCCCCCCCCCCCCCOOOHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s10;s11;d13s14;d14;s12s13;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;;0,1.0057,0;5.2169,1.0019,0;4.3529,2.5065,0;.868,-.4978,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;2.5998,-1.5032,0;2.6052,1.5109,0;4.3408,-.5059,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.507,0;-.4327,-.2506,0;-.4338,1.2544,0;5.2172,.5019,0;3.9212,2.7588,0;.8677,-.9978,0;.8678,2.0138,0;4.3394,-1.0059,0;
Duplicates	ChEBI5078
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5078.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5078.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5078.sdf