CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6694 (2980)

Formula C₁₅H₁₀O₆

MW 286.24

InChIKey PNIFOHGQPKXLJE-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 0.69

logP 2.1252

PSA 107.22

MR 73.9115

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.41152

PM7_Total_Energy_ev -3747.29277

PM7_Electronic_Energy_ev -23424.30551

PM7_Dipole_Debye 1.60232

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.918

PM7_LUMO_Energy_ev -1.381

PM7_COSMO_Area_square_ang 287.24

PM7_COSMO_Volue_cubic_ang 306.79

PM7_Electron_Affinity_ev 1.381

PM7_Ionization_Energy_ev 8.918

PM7_Energy_Gap_ev 7.537

PM7_Global_Hardness_ev 3.7685

PM7_Global_Softness_ev 0.265357569324665

PM7_Chemical_Potential_ev -5.1495

PM7_Electronigativity_ev 5.1495

PM7_Back_Donation_Energy_ev -0.942125

PM7_Electrophilicity_ev 3.518289803635399

OPENEYE_Name (2~{Z})-2-[(3,4-dihydroxyphenyl)methylene]-6,7-dihydroxy-benzofuran-3-one

SMILES c1cc(c(c2c1C(=O)C(=Cc3ccc(c(c3)O)O)O2)O)O

Canonical_SMILES O=C1/C(=C/c2ccc(c(c2)O)O)/Oc2c1ccc(c2O)O

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

InChI_3D 1S/C15H10O6/c16-9-3-1-7(5-11(9)18)6-12-13(19)8-2-4-10(17)14(20)15(8)21-12/h1-6,16-18,20H/b12-6-

AuxInfo 1/0/N:2,1,4,3,5,15,7,6,10,9,11,14,13,12,8,19,18,20,16,21,17/rA:31nCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHH/rB:;d1;d2;;s1;s2d5;d6;s3;s4;s5d10;s8d9;s6;s13;s7w14;d13;s8s14;s9;s10;s11;s12;s1;s2;s3;s4;s5;s15;s18;s19;s20;s21;/rC:.868,-.4978,0;5.7858,1.3699,0;;6.2895,2.2338,0;4.2844,2.2396,0;1.736,-.0012,0;4.7857,1.3684,0;1.736,1.0058,0;0,1.0058,0;5.7881,3.105,0;4.783,3.1124,0;.868,1.5138,0;2.6938,-.3125,0;3.2858,.5023,0;4.2858,.5024,0;3.0028,-1.2636,0;2.6938,1.3169,0;-.8675,1.5032,0;6.2919,3.9689,0;4.2842,3.9791,0;.868,2.5138,0;.8677,-.9978,0;6.0352,.9366,0;-.4327,-.2506,0;6.7895,2.2324,0;3.7844,2.2389,0;4.5358,.0694,0;-1.2998,1.252,0;6.7919,3.9667,0;4.5348,4.4118,0;.435,2.7638,0;

Duplicates ChEBI6694

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6694.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6694.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6694.sdf

Formula	C₁₅H₁₀O₆
MW	286.24
InChIKey	PNIFOHGQPKXLJE-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	0.69
logP	2.1252
PSA	107.22
MR	73.9115
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.41152
PM7_Total_Energy_ev	-3747.29277
PM7_Electronic_Energy_ev	-23424.30551
PM7_Dipole_Debye	1.60232
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.918
PM7_LUMO_Energy_ev	-1.381
PM7_COSMO_Area_square_ang	287.24
PM7_COSMO_Volue_cubic_ang	306.79
PM7_Electron_Affinity_ev	1.381
PM7_Ionization_Energy_ev	8.918
PM7_Energy_Gap_ev	7.537
PM7_Global_Hardness_ev	3.7685
PM7_Global_Softness_ev	0.265357569324665
PM7_Chemical_Potential_ev	-5.1495
PM7_Electronigativity_ev	5.1495
PM7_Back_Donation_Energy_ev	-0.942125
PM7_Electrophilicity_ev	3.518289803635399
OPENEYE_Name	(2~{Z})-2-[(3,4-dihydroxyphenyl)methylene]-6,7-dihydroxy-benzofuran-3-one
SMILES	c1cc(c(c2c1C(=O)C(=Cc3ccc(c(c3)O)O)O2)O)O
Canonical_SMILES	O=C1/C(=C/c2ccc(c(c2)O)O)/Oc2c1ccc(c2O)O
InChI	1/C15H10O6/c16-9-3-1-7(5-11(9)18)6-12-13(19)8-2-4-10(17)14(20)15(8)21-12/h1-6,16-18,20H
InChI_3D	1S/C15H10O6/c16-9-3-1-7(5-11(9)18)6-12-13(19)8-2-4-10(17)14(20)15(8)21-12/h1-6,16-18,20H/b12-6-
AuxInfo	1/0/N:2,1,4,3,5,15,7,6,10,9,11,14,13,12,8,19,18,20,16,21,17/rA:31nCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHH/rB:;d1;d2;;s1;s2d5;d6;s3;s4;s5d10;s8d9;s6;s13;s7w14;d13;s8s14;s9;s10;s11;s12;s1;s2;s3;s4;s5;s15;s18;s19;s20;s21;/rC:.868,-.4978,0;5.7858,1.3699,0;;6.2895,2.2338,0;4.2844,2.2396,0;1.736,-.0012,0;4.7857,1.3684,0;1.736,1.0058,0;0,1.0058,0;5.7881,3.105,0;4.783,3.1124,0;.868,1.5138,0;2.6938,-.3125,0;3.2858,.5023,0;4.2858,.5024,0;3.0028,-1.2636,0;2.6938,1.3169,0;-.8675,1.5032,0;6.2919,3.9689,0;4.2842,3.9791,0;.868,2.5138,0;.8677,-.9978,0;6.0352,.9366,0;-.4327,-.2506,0;6.7895,2.2324,0;3.7844,2.2389,0;4.5358,.0694,0;-1.2998,1.252,0;6.7919,3.9667,0;4.5348,4.4118,0;.435,2.7638,0;
Duplicates	ChEBI6694
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6694.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6694.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6694.sdf