CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190353 (104420)

Formula C₁₆H₁₂O₆

MW 300.27

InChIKey LEAOMQYNYFRDAT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 36

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 0.88

logP 2.4336

PSA 107.22

MR 78.8775

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.85996

PM7_Total_Energy_ev -3897.9598

PM7_Electronic_Energy_ev -25262.61988

PM7_Dipole_Debye 1.69282

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.941

PM7_LUMO_Energy_ev -1.326

PM7_COSMO_Area_square_ang 302.41

PM7_COSMO_Volue_cubic_ang 324.18

PM7_Electron_Affinity_ev 1.326

PM7_Ionization_Energy_ev 8.941

PM7_Energy_Gap_ev 7.615

PM7_Global_Hardness_ev 3.8075

PM7_Global_Softness_ev 0.262639527248851

PM7_Chemical_Potential_ev -5.1335

PM7_Electronigativity_ev 5.1335

PM7_Back_Donation_Energy_ev -0.951875

PM7_Electrophilicity_ev 3.4606463887065004

OPENEYE_Name (2~{Z})-2-[(3,4-dihydroxyphenyl)methylene]-4,6-dihydroxy-5-methyl-benzofuran-3-one

SMILES c1cc(c(cc1C=C2C(=O)c3c(cc(c(c3O)C)O)O2)O)O

Canonical_SMILES Oc1cc(ccc1O)/C=C/1Oc2c(C1=O)c(O)c(c(c2)O)C

InChI 1/C16H12O6/c1-7-10(18)6-12-14(15(7)20)16(21)13(22-12)5-8-2-3-9(17)11(19)4-8/h2-6,17-20H,1H3

InChI_3D 1S/C16H12O6/c1-7-10(18)6-12-14(15(7)20)16(21)13(22-12)5-8-2-3-9(17)11(19)4-8/h2-6,17-20H,1H3/b13-5-

AuxInfo 1/0/N:16,1,2,3,15,4,7,6,9,11,10,8,14,5,12,13,19,21,20,22,17,18/rA:34nCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s5;s2;s3d9;s4d7;d5s7;s5;s13;s6w14;s7;d13;s8s14;s9;s10;s11;s12;s1;s2;s3;s4;s15;s16;s16;s16;s19;s20;s21;s22;/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;-.8653,-.5013,0;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;4.5358,.0694,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;6.7919,3.9667,0;4.5348,4.4118,0;-1.2998,1.252,0;1.3004,-1.748,0;

Duplicates ChEBI190353

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190353.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190353.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190353.sdf

Formula	C₁₆H₁₂O₆
MW	300.27
InChIKey	LEAOMQYNYFRDAT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	36
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	0.88
logP	2.4336
PSA	107.22
MR	78.8775
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.85996
PM7_Total_Energy_ev	-3897.9598
PM7_Electronic_Energy_ev	-25262.61988
PM7_Dipole_Debye	1.69282
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.941
PM7_LUMO_Energy_ev	-1.326
PM7_COSMO_Area_square_ang	302.41
PM7_COSMO_Volue_cubic_ang	324.18
PM7_Electron_Affinity_ev	1.326
PM7_Ionization_Energy_ev	8.941
PM7_Energy_Gap_ev	7.615
PM7_Global_Hardness_ev	3.8075
PM7_Global_Softness_ev	0.262639527248851
PM7_Chemical_Potential_ev	-5.1335
PM7_Electronigativity_ev	5.1335
PM7_Back_Donation_Energy_ev	-0.951875
PM7_Electrophilicity_ev	3.4606463887065004
OPENEYE_Name	(2~{Z})-2-[(3,4-dihydroxyphenyl)methylene]-4,6-dihydroxy-5-methyl-benzofuran-3-one
SMILES	c1cc(c(cc1C=C2C(=O)c3c(cc(c(c3O)C)O)O2)O)O
Canonical_SMILES	Oc1cc(ccc1O)/C=C/1Oc2c(C1=O)c(O)c(c(c2)O)C
InChI	1/C16H12O6/c1-7-10(18)6-12-14(15(7)20)16(21)13(22-12)5-8-2-3-9(17)11(19)4-8/h2-6,17-20H,1H3
InChI_3D	1S/C16H12O6/c1-7-10(18)6-12-14(15(7)20)16(21)13(22-12)5-8-2-3-9(17)11(19)4-8/h2-6,17-20H,1H3/b13-5-
AuxInfo	1/0/N:16,1,2,3,15,4,7,6,9,11,10,8,14,5,12,13,19,21,20,22,17,18/rA:34nCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s5;s2;s3d9;s4d7;d5s7;s5;s13;s6w14;s7;d13;s8s14;s9;s10;s11;s12;s1;s2;s3;s4;s15;s16;s16;s16;s19;s20;s21;s22;/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;-.8653,-.5013,0;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;4.5358,.0694,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;6.7919,3.9667,0;4.5348,4.4118,0;-1.2998,1.252,0;1.3004,-1.748,0;
Duplicates	ChEBI190353
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190353.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190353.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190353.sdf