CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29503 (8687)

Formula C₁₅H₁₀O₄

MW 254.24

InChIKey LCAWNFIFMLXZPQ-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 1.37

logP 2.8712

PSA 70.67

MR 71.966

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.48888

PM7_Total_Energy_ev -3157.79603

PM7_Electronic_Energy_ev -19197.13696

PM7_Dipole_Debye 3.69343

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.496

PM7_LUMO_Energy_ev -0.915

PM7_COSMO_Area_square_ang 266.24

PM7_COSMO_Volue_cubic_ang 282.71

PM7_Electron_Affinity_ev 0.915

PM7_Ionization_Energy_ev 9.496

PM7_Energy_Gap_ev 8.581

PM7_Global_Hardness_ev 4.2905

PM7_Global_Softness_ev 0.23307306840694558

PM7_Chemical_Potential_ev -5.2055

PM7_Electronigativity_ev 5.2055

PM7_Back_Donation_Energy_ev -1.072625

PM7_Electrophilicity_ev 3.1578172998485026

OPENEYE_Name 7-hydroxy-2-(4-hydroxyphenyl)chromen-4-one

SMILES c1cc(ccc1c2cc(=O)c3ccc(cc3o2)O)O

Canonical_SMILES Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2)O

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

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

AuxInfo 1/0/N:1,2,4,5,6,3,7,13,8,11,12,9,15,14,10,18,19,16,17/E:(1,2)(3,4)/rA:29nCCCCCCCCCCCCCCCOOOOHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;;s8d13;s9s13;d15;s10s14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s18;s19;/rC:4.344,2.5014,0;5.208,.9968,0;.868,-.4978,0;5.2157,3.002,0;6.0797,1.4974,0;;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;2.5999,-1.5032,0;2.6052,1.5109,0;6.9552,3.0005,0;-.8675,1.5031,0;3.9112,2.7518,0;5.2061,.4968,0;.8677,-.9978,0;5.2154,3.502,0;6.5114,1.2451,0;-.4327,-.2506,0;.8678,2.0138,0;3.9084,-.2548,0;6.9563,3.5005,0;-1.2998,1.2518,0;

Duplicates ChEBI29503

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29503.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29503.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29503.sdf

Formula	C₁₅H₁₀O₄
MW	254.24
InChIKey	LCAWNFIFMLXZPQ-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	1.37
logP	2.8712
PSA	70.67
MR	71.966
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.48888
PM7_Total_Energy_ev	-3157.79603
PM7_Electronic_Energy_ev	-19197.13696
PM7_Dipole_Debye	3.69343
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.496
PM7_LUMO_Energy_ev	-0.915
PM7_COSMO_Area_square_ang	266.24
PM7_COSMO_Volue_cubic_ang	282.71
PM7_Electron_Affinity_ev	0.915
PM7_Ionization_Energy_ev	9.496
PM7_Energy_Gap_ev	8.581
PM7_Global_Hardness_ev	4.2905
PM7_Global_Softness_ev	0.23307306840694558
PM7_Chemical_Potential_ev	-5.2055
PM7_Electronigativity_ev	5.2055
PM7_Back_Donation_Energy_ev	-1.072625
PM7_Electrophilicity_ev	3.1578172998485026
OPENEYE_Name	7-hydroxy-2-(4-hydroxyphenyl)chromen-4-one
SMILES	c1cc(ccc1c2cc(=O)c3ccc(cc3o2)O)O
Canonical_SMILES	Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2)O
InChI	1/C15H10O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-8,16-17H
InChI_3D	1S/C15H10O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-8,16-17H
AuxInfo	1/0/N:1,2,4,5,6,3,7,13,8,11,12,9,15,14,10,18,19,16,17/E:(1,2)(3,4)/rA:29nCCCCCCCCCCCCCCCOOOOHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;;s8d13;s9s13;d15;s10s14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s18;s19;/rC:4.344,2.5014,0;5.208,.9968,0;.868,-.4978,0;5.2157,3.002,0;6.0797,1.4974,0;;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;2.5999,-1.5032,0;2.6052,1.5109,0;6.9552,3.0005,0;-.8675,1.5031,0;3.9112,2.7518,0;5.2061,.4968,0;.8677,-.9978,0;5.2154,3.502,0;6.5114,1.2451,0;-.4327,-.2506,0;.8678,2.0138,0;3.9084,-.2548,0;6.9563,3.5005,0;-1.2998,1.2518,0;
Duplicates	ChEBI29503
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29503.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29503.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29503.sdf