CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34472 (10983)

Formula C₁₅H₁₀O₃

MW 238.24

InChIKey GPZYYYGYCRFPBU-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 -48.61212

PM7_Total_Energy_ev -2862.21852

PM7_Electronic_Energy_ev -17407.33036

PM7_Dipole_Debye 3.39245

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.181

PM7_LUMO_Energy_ev -1.042

PM7_COSMO_Area_square_ang 256.56

PM7_COSMO_Volue_cubic_ang 272.05

PM7_Electron_Affinity_ev 1.042

PM7_Ionization_Energy_ev 9.181

PM7_Energy_Gap_ev 8.139

PM7_Global_Hardness_ev 4.0695

PM7_Global_Softness_ev 0.24573043371421552

PM7_Chemical_Potential_ev -5.1115

PM7_Electronigativity_ev 5.1115

PM7_Back_Donation_Energy_ev -1.017375

PM7_Electrophilicity_ev 3.210152629315641

OPENEYE_Name 6-hydroxy-2-phenyl-chromen-4-one

SMILES c1ccc(cc1)c2cc(=O)c3cc(ccc3o2)O

Canonical_SMILES Oc1ccc2c(c1)c(=O)cc(o2)c1ccccc1

InChI 1/C15H10O3/c16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h1-9,16H

InChI_3D 1S/C15H10O3/c16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h1-9,16H

AuxInfo 1/0/N:1,2,3,4,5,7,6,8,13,9,12,10,15,11,14,18,16,17/E:(2,3)(4,5)/rA:28nCCCCCCCCCCCCCCCOOOHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;;s9d13;s10s13;d15;s11s14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s18;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;5.2169,1.0019,0;4.3529,2.5065,0;.868,1.5138,0;0,1.0057,0;.868,-.4978,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8653,-.5013,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.507,0;5.2172,.5019,0;3.9212,2.7588,0;.8678,2.0138,0;-.4338,1.2544,0;.8677,-.9978,0;3.9084,-.2548,0;-.8646,-1.0013,0;

Duplicates ChEBI34472

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34472.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34472.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34472.sdf

Formula	C₁₅H₁₀O₃
MW	238.24
InChIKey	GPZYYYGYCRFPBU-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	-48.61212
PM7_Total_Energy_ev	-2862.21852
PM7_Electronic_Energy_ev	-17407.33036
PM7_Dipole_Debye	3.39245
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.181
PM7_LUMO_Energy_ev	-1.042
PM7_COSMO_Area_square_ang	256.56
PM7_COSMO_Volue_cubic_ang	272.05
PM7_Electron_Affinity_ev	1.042
PM7_Ionization_Energy_ev	9.181
PM7_Energy_Gap_ev	8.139
PM7_Global_Hardness_ev	4.0695
PM7_Global_Softness_ev	0.24573043371421552
PM7_Chemical_Potential_ev	-5.1115
PM7_Electronigativity_ev	5.1115
PM7_Back_Donation_Energy_ev	-1.017375
PM7_Electrophilicity_ev	3.210152629315641
OPENEYE_Name	6-hydroxy-2-phenyl-chromen-4-one
SMILES	c1ccc(cc1)c2cc(=O)c3cc(ccc3o2)O
Canonical_SMILES	Oc1ccc2c(c1)c(=O)cc(o2)c1ccccc1
InChI	1/C15H10O3/c16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h1-9,16H
InChI_3D	1S/C15H10O3/c16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h1-9,16H
AuxInfo	1/0/N:1,2,3,4,5,7,6,8,13,9,12,10,15,11,14,18,16,17/E:(2,3)(4,5)/rA:28nCCCCCCCCCCCCCCCOOOHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;;s9d13;s10s13;d15;s11s14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s18;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;5.2169,1.0019,0;4.3529,2.5065,0;.868,1.5138,0;0,1.0057,0;.868,-.4978,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8653,-.5013,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.507,0;5.2172,.5019,0;3.9212,2.7588,0;.8678,2.0138,0;-.4338,1.2544,0;.8677,-.9978,0;3.9084,-.2548,0;-.8646,-1.0013,0;
Duplicates	ChEBI34472
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34472.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34472.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34472.sdf