CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34359 (10889)

Formula C₁₅H₁₀O₄

MW 254.24

InChIKey FFULTBKXWHYHFQ-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 -93.40781

PM7_Total_Energy_ev -3157.66135

PM7_Electronic_Energy_ev -19187.06841

PM7_Dipole_Debye 3.95037

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.197

PM7_LUMO_Energy_ev -1.033

PM7_COSMO_Area_square_ang 265.94

PM7_COSMO_Volue_cubic_ang 282.64

PM7_Electron_Affinity_ev 1.033

PM7_Ionization_Energy_ev 9.197

PM7_Energy_Gap_ev 8.164

PM7_Global_Hardness_ev 4.082

PM7_Global_Softness_ev 0.2449779519843214

PM7_Chemical_Potential_ev -5.115

PM7_Electronigativity_ev 5.115

PM7_Back_Donation_Energy_ev -1.0205

PM7_Electrophilicity_ev 3.2047066389024987

OPENEYE_Name 6-hydroxy-2-(4-hydroxyphenyl)chromen-4-one

SMILES c1cc(ccc1c2cc(=O)c3cc(ccc3o2)O)O

Canonical_SMILES Oc1ccc(cc1)c1cc(=O)c2c(o1)ccc(c2)O

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

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

AuxInfo 1/0/N:1,2,4,5,6,3,7,13,8,11,12,9,15,10,14,18,19,16,17/E:(1,2)(3,4)/rA:29nCCCCCCCCCCCCCCCOOOOHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s7;s3d9;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;.868,1.5138,0;5.2157,3.002,0;6.0797,1.4974,0;0,1.0057,0;.868,-.4978,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9552,3.0005,0;-.8653,-.5013,0;3.9112,2.7518,0;5.2061,.4968,0;.8678,2.0138,0;5.2154,3.502,0;6.5114,1.2451,0;-.4338,1.2544,0;.8677,-.9978,0;3.9084,-.2548,0;6.9563,3.5005,0;-.8646,-1.0013,0;

Duplicates ChEBI34359

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34359.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34359.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34359.sdf

Formula	C₁₅H₁₀O₄
MW	254.24
InChIKey	FFULTBKXWHYHFQ-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	-93.40781
PM7_Total_Energy_ev	-3157.66135
PM7_Electronic_Energy_ev	-19187.06841
PM7_Dipole_Debye	3.95037
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.197
PM7_LUMO_Energy_ev	-1.033
PM7_COSMO_Area_square_ang	265.94
PM7_COSMO_Volue_cubic_ang	282.64
PM7_Electron_Affinity_ev	1.033
PM7_Ionization_Energy_ev	9.197
PM7_Energy_Gap_ev	8.164
PM7_Global_Hardness_ev	4.082
PM7_Global_Softness_ev	0.2449779519843214
PM7_Chemical_Potential_ev	-5.115
PM7_Electronigativity_ev	5.115
PM7_Back_Donation_Energy_ev	-1.0205
PM7_Electrophilicity_ev	3.2047066389024987
OPENEYE_Name	6-hydroxy-2-(4-hydroxyphenyl)chromen-4-one
SMILES	c1cc(ccc1c2cc(=O)c3cc(ccc3o2)O)O
Canonical_SMILES	Oc1ccc(cc1)c1cc(=O)c2c(o1)ccc(c2)O
InChI	1/C15H10O4/c16-10-3-1-9(2-4-10)15-8-13(18)12-7-11(17)5-6-14(12)19-15/h1-8,16-17H
InChI_3D	1S/C15H10O4/c16-10-3-1-9(2-4-10)15-8-13(18)12-7-11(17)5-6-14(12)19-15/h1-8,16-17H
AuxInfo	1/0/N:1,2,4,5,6,3,7,13,8,11,12,9,15,10,14,18,19,16,17/E:(1,2)(3,4)/rA:29nCCCCCCCCCCCCCCCOOOOHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s7;s3d9;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;.868,1.5138,0;5.2157,3.002,0;6.0797,1.4974,0;0,1.0057,0;.868,-.4978,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9552,3.0005,0;-.8653,-.5013,0;3.9112,2.7518,0;5.2061,.4968,0;.8678,2.0138,0;5.2154,3.502,0;6.5114,1.2451,0;-.4338,1.2544,0;.8677,-.9978,0;3.9084,-.2548,0;6.9563,3.5005,0;-.8646,-1.0013,0;
Duplicates	ChEBI34359
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34359.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34359.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34359.sdf