CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5731 (2466)

Formula C₁₅H₁₀O₄

MW 254.24

InChIKey KEZLDSPIRVZOKZ-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 1.8

logP 2.714

PSA 66.76

MR 69.8655

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.96596

PM7_Total_Energy_ev -3157.22533

PM7_Electronic_Energy_ev -19012.96661

PM7_Dipole_Debye 2.77374

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.07

PM7_LUMO_Energy_ev -1.167

PM7_COSMO_Area_square_ang 269.87

PM7_COSMO_Volue_cubic_ang 284.53

PM7_Electron_Affinity_ev 1.167

PM7_Ionization_Energy_ev 9.07

PM7_Energy_Gap_ev 7.903

PM7_Global_Hardness_ev 3.9515

PM7_Global_Softness_ev 0.25306845501708214

PM7_Chemical_Potential_ev -5.1185

PM7_Electronigativity_ev 5.1185

PM7_Back_Donation_Energy_ev -0.987875

PM7_Electrophilicity_ev 3.3150755725673795

OPENEYE_Name (2~{Z})-6-hydroxy-2-[(4-hydroxyphenyl)methylene]benzofuran-3-one

SMILES c1cc(cc2c1C(=O)C(=Cc3ccc(cc3)O)O2)O

Canonical_SMILES Oc1ccc(cc1)/C=C/1Oc2c(C1=O)ccc(c2)O

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

InChI_3D 1S/C15H10O4/c16-10-3-1-9(2-4-10)7-14-15(18)12-6-5-11(17)8-13(12)19-14/h1-8,16-17H/b14-7-

AuxInfo 1/0/N:2,3,5,6,4,1,15,7,9,11,12,8,10,14,13,18,19,16,17/E:(1,2)(3,4)/rA:29nCCCCCCCCCCCCCCCOOOOHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s2d3;s7d8;s5d6;s4d7;s8;s13;s9w14;d13;s10s14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s18;s19;/rC:.868,-.4978,0;5.7858,1.3656,0;4.2832,2.233,0;;6.2883,2.2361,0;4.7857,3.1035,0;.868,1.5138,0;1.736,-.0012,0;4.7857,1.3684,0;1.736,1.0058,0;5.7908,3.1095,0;0,1.0058,0;2.6938,-.3125,0;3.2858,.5023,0;4.2858,.5024,0;3.0028,-1.2636,0;2.6938,1.3169,0;6.2908,3.9756,0;-.8675,1.5032,0;.8677,-.9978,0;6.0352,.9322,0;3.7832,2.2322,0;-.4327,-.2506,0;6.7883,2.2347,0;4.5344,3.5358,0;.868,2.0138,0;4.5358,.0694,0;6.7908,3.9756,0;-1.2998,1.252,0;

Duplicates ChEBI5731

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5731.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5731.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5731.sdf

Formula	C₁₅H₁₀O₄
MW	254.24
InChIKey	KEZLDSPIRVZOKZ-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	1.8
logP	2.714
PSA	66.76
MR	69.8655
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.96596
PM7_Total_Energy_ev	-3157.22533
PM7_Electronic_Energy_ev	-19012.96661
PM7_Dipole_Debye	2.77374
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.07
PM7_LUMO_Energy_ev	-1.167
PM7_COSMO_Area_square_ang	269.87
PM7_COSMO_Volue_cubic_ang	284.53
PM7_Electron_Affinity_ev	1.167
PM7_Ionization_Energy_ev	9.07
PM7_Energy_Gap_ev	7.903
PM7_Global_Hardness_ev	3.9515
PM7_Global_Softness_ev	0.25306845501708214
PM7_Chemical_Potential_ev	-5.1185
PM7_Electronigativity_ev	5.1185
PM7_Back_Donation_Energy_ev	-0.987875
PM7_Electrophilicity_ev	3.3150755725673795
OPENEYE_Name	(2~{Z})-6-hydroxy-2-[(4-hydroxyphenyl)methylene]benzofuran-3-one
SMILES	c1cc(cc2c1C(=O)C(=Cc3ccc(cc3)O)O2)O
Canonical_SMILES	Oc1ccc(cc1)/C=C/1Oc2c(C1=O)ccc(c2)O
InChI	1/C15H10O4/c16-10-3-1-9(2-4-10)7-14-15(18)12-6-5-11(17)8-13(12)19-14/h1-8,16-17H
InChI_3D	1S/C15H10O4/c16-10-3-1-9(2-4-10)7-14-15(18)12-6-5-11(17)8-13(12)19-14/h1-8,16-17H/b14-7-
AuxInfo	1/0/N:2,3,5,6,4,1,15,7,9,11,12,8,10,14,13,18,19,16,17/E:(1,2)(3,4)/rA:29nCCCCCCCCCCCCCCCOOOOHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s2d3;s7d8;s5d6;s4d7;s8;s13;s9w14;d13;s10s14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s18;s19;/rC:.868,-.4978,0;5.7858,1.3656,0;4.2832,2.233,0;;6.2883,2.2361,0;4.7857,3.1035,0;.868,1.5138,0;1.736,-.0012,0;4.7857,1.3684,0;1.736,1.0058,0;5.7908,3.1095,0;0,1.0058,0;2.6938,-.3125,0;3.2858,.5023,0;4.2858,.5024,0;3.0028,-1.2636,0;2.6938,1.3169,0;6.2908,3.9756,0;-.8675,1.5032,0;.8677,-.9978,0;6.0352,.9322,0;3.7832,2.2322,0;-.4327,-.2506,0;6.7883,2.2347,0;4.5344,3.5358,0;.868,2.0138,0;4.5358,.0694,0;6.7908,3.9756,0;-1.2998,1.252,0;
Duplicates	ChEBI5731
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5731.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5731.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5731.sdf