CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18149 (6860)

Formula C₁₅H₁₀O₆

MW 286.24

InChIKey WBEFUVAYFSOUEA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.59

logP 2.1252

PSA 107.22

MR 73.9115

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -170.62922

PM7_Total_Energy_ev -3747.96485

PM7_Electronic_Energy_ev -23263.48647

PM7_Dipole_Debye 0.87379

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.953

PM7_LUMO_Energy_ev -1.373

PM7_COSMO_Area_square_ang 285.96

PM7_COSMO_Volue_cubic_ang 304.27

PM7_Electron_Affinity_ev 1.373

PM7_Ionization_Energy_ev 8.953

PM7_Energy_Gap_ev 7.58

PM7_Global_Hardness_ev 3.79

PM7_Global_Softness_ev 0.2638522427440633

PM7_Chemical_Potential_ev -5.163

PM7_Electronigativity_ev 5.163

PM7_Back_Donation_Energy_ev -0.9475

PM7_Electrophilicity_ev 3.516697757255937

OPENEYE_Name (2~{Z})-2-[(3,4-dihydroxyphenyl)methylene]-4,6-dihydroxy-benzofuran-3-one

SMILES c1cc(c(cc1C=C2C(=O)c3c(cc(cc3O)O)O2)O)O

Canonical_SMILES Oc1cc2O/C(=Cc3ccc(c(c3)O)O)/C(=O)c2c(c1)O

InChI 1/C15H10O6/c16-8-5-11(19)14-12(6-8)21-13(15(14)20)4-7-1-2-9(17)10(18)3-7/h1-6,16-19H

InChI_3D 1S/C15H10O6/c16-8-5-11(19)14-12(6-8)21-13(15(14)20)4-7-1-2-9(17)10(18)3-7/h1-6,16-19H/b13-4-

AuxInfo 1/0/N:1,2,3,15,5,4,7,11,9,10,12,8,14,6,13,20,18,19,21,16,17/rA:31nCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHH/rB:d1;;;;;s1d3;d4s6;s2;s3d9;s4d5;s5d6;s6;s13;s7w14;d13;s8s14;s9;s10;s11;s12;s1;s2;s3;s4;s5;s15;s18;s19;s20;s21;/rC:5.7858,1.3699,0;6.2895,2.2338,0;4.2844,2.2396,0;.868,1.5138,0;;1.736,-.0012,0;4.7858,1.3684,0;1.736,1.0058,0;5.7881,3.105,0;4.783,3.1124,0;0,1.0058,0;.868,-.4978,0;2.6938,-.3125,0;3.2858,.5023,0;4.2858,.5024,0;3.0028,-1.2636,0;2.6938,1.3169,0;6.2919,3.9689,0;4.2842,3.9791,0;-.8675,1.5032,0;.8675,-1.4978,0;6.0352,.9366,0;6.7895,2.2324,0;3.7844,2.2389,0;.868,2.0138,0;-.4327,-.2506,0;4.5358,.0694,0;6.7919,3.9667,0;4.5348,4.4118,0;-1.2998,1.252,0;1.3004,-1.748,0;

Duplicates ChEBI18149

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18149.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18149.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18149.sdf

Formula	C₁₅H₁₀O₆
MW	286.24
InChIKey	WBEFUVAYFSOUEA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.59
logP	2.1252
PSA	107.22
MR	73.9115
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-170.62922
PM7_Total_Energy_ev	-3747.96485
PM7_Electronic_Energy_ev	-23263.48647
PM7_Dipole_Debye	0.87379
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.953
PM7_LUMO_Energy_ev	-1.373
PM7_COSMO_Area_square_ang	285.96
PM7_COSMO_Volue_cubic_ang	304.27
PM7_Electron_Affinity_ev	1.373
PM7_Ionization_Energy_ev	8.953
PM7_Energy_Gap_ev	7.58
PM7_Global_Hardness_ev	3.79
PM7_Global_Softness_ev	0.2638522427440633
PM7_Chemical_Potential_ev	-5.163
PM7_Electronigativity_ev	5.163
PM7_Back_Donation_Energy_ev	-0.9475
PM7_Electrophilicity_ev	3.516697757255937
OPENEYE_Name	(2~{Z})-2-[(3,4-dihydroxyphenyl)methylene]-4,6-dihydroxy-benzofuran-3-one
SMILES	c1cc(c(cc1C=C2C(=O)c3c(cc(cc3O)O)O2)O)O
Canonical_SMILES	Oc1cc2O/C(=Cc3ccc(c(c3)O)O)/C(=O)c2c(c1)O
InChI	1/C15H10O6/c16-8-5-11(19)14-12(6-8)21-13(15(14)20)4-7-1-2-9(17)10(18)3-7/h1-6,16-19H
InChI_3D	1S/C15H10O6/c16-8-5-11(19)14-12(6-8)21-13(15(14)20)4-7-1-2-9(17)10(18)3-7/h1-6,16-19H/b13-4-
AuxInfo	1/0/N:1,2,3,15,5,4,7,11,9,10,12,8,14,6,13,20,18,19,21,16,17/rA:31nCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHH/rB:d1;;;;;s1d3;d4s6;s2;s3d9;s4d5;s5d6;s6;s13;s7w14;d13;s8s14;s9;s10;s11;s12;s1;s2;s3;s4;s5;s15;s18;s19;s20;s21;/rC:5.7858,1.3699,0;6.2895,2.2338,0;4.2844,2.2396,0;.868,1.5138,0;;1.736,-.0012,0;4.7858,1.3684,0;1.736,1.0058,0;5.7881,3.105,0;4.783,3.1124,0;0,1.0058,0;.868,-.4978,0;2.6938,-.3125,0;3.2858,.5023,0;4.2858,.5024,0;3.0028,-1.2636,0;2.6938,1.3169,0;6.2919,3.9689,0;4.2842,3.9791,0;-.8675,1.5032,0;.8675,-1.4978,0;6.0352,.9366,0;6.7895,2.2324,0;3.7844,2.2389,0;.868,2.0138,0;-.4327,-.2506,0;4.5358,.0694,0;6.7919,3.9667,0;4.5348,4.4118,0;-1.2998,1.252,0;1.3004,-1.748,0;
Duplicates	ChEBI18149
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18149.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18149.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18149.sdf