CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6412 (2809)

Formula C₁₆H₁₂O₆

MW 300.27

InChIKey PFRGTMTYWMVLMU-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 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.44

logP 2.4282

PSA 96.22

MR 78.3805

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.47077

PM7_Total_Energy_ev -3896.85076

PM7_Electronic_Energy_ev -25472.18645

PM7_Dipole_Debye 3.43886

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.69

PM7_LUMO_Energy_ev -1.279

PM7_COSMO_Area_square_ang 303.94

PM7_COSMO_Volue_cubic_ang 327.96

PM7_Electron_Affinity_ev 1.279

PM7_Ionization_Energy_ev 8.69

PM7_Energy_Gap_ev 7.411

PM7_Global_Hardness_ev 3.7055

PM7_Global_Softness_ev 0.26986911347996223

PM7_Chemical_Potential_ev -4.9845

PM7_Electronigativity_ev 4.9845

PM7_Back_Donation_Energy_ev -0.926375

PM7_Electrophilicity_ev 3.3524814802320875

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

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

Canonical_SMILES COc1c(O)ccc2c1O/C(=Cc1ccc(c(c1)O)O)/C2=O

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

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

AuxInfo 1/0/N:16,2,1,4,3,5,15,7,6,10,9,11,14,13,8,12,20,19,21,17,22,18/rA:34nCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:;d1;d2;;s1;s2d5;d6;s3;s4;s5d10;s8d9;s6;s13;s7w14;;d13;s8s14;s9;s10;s11;s12s16;s1;s2;s3;s4;s5;s15;s16;s16;s16;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;1.734,3.0138,0;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;1.984,2.5808,0;1.484,3.4468,0;2.167,3.2638,0;-1.2998,1.252,0;6.7919,3.9667,0;4.5348,4.4118,0;

Duplicates ChEBI6412

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6412.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6412.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6412.sdf

Formula	C₁₆H₁₂O₆
MW	300.27
InChIKey	PFRGTMTYWMVLMU-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	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.44
logP	2.4282
PSA	96.22
MR	78.3805
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.47077
PM7_Total_Energy_ev	-3896.85076
PM7_Electronic_Energy_ev	-25472.18645
PM7_Dipole_Debye	3.43886
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.69
PM7_LUMO_Energy_ev	-1.279
PM7_COSMO_Area_square_ang	303.94
PM7_COSMO_Volue_cubic_ang	327.96
PM7_Electron_Affinity_ev	1.279
PM7_Ionization_Energy_ev	8.69
PM7_Energy_Gap_ev	7.411
PM7_Global_Hardness_ev	3.7055
PM7_Global_Softness_ev	0.26986911347996223
PM7_Chemical_Potential_ev	-4.9845
PM7_Electronigativity_ev	4.9845
PM7_Back_Donation_Energy_ev	-0.926375
PM7_Electrophilicity_ev	3.3524814802320875
OPENEYE_Name	(2~{Z})-2-[(3,4-dihydroxyphenyl)methylene]-6-hydroxy-7-methoxy-benzofuran-3-one
SMILES	c1cc(c(c2c1C(=O)C(=Cc3ccc(c(c3)O)O)O2)OC)O
Canonical_SMILES	COc1c(O)ccc2c1O/C(=Cc1ccc(c(c1)O)O)/C2=O
InChI	1/C16H12O6/c1-21-16-11(18)5-3-9-14(20)13(22-15(9)16)7-8-2-4-10(17)12(19)6-8/h2-7,17-19H,1H3
InChI_3D	1S/C16H12O6/c1-21-16-11(18)5-3-9-14(20)13(22-15(9)16)7-8-2-4-10(17)12(19)6-8/h2-7,17-19H,1H3/b13-7-
AuxInfo	1/0/N:16,2,1,4,3,5,15,7,6,10,9,11,14,13,8,12,20,19,21,17,22,18/rA:34nCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:;d1;d2;;s1;s2d5;d6;s3;s4;s5d10;s8d9;s6;s13;s7w14;;d13;s8s14;s9;s10;s11;s12s16;s1;s2;s3;s4;s5;s15;s16;s16;s16;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;1.734,3.0138,0;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;1.984,2.5808,0;1.484,3.4468,0;2.167,3.2638,0;-1.2998,1.252,0;6.7919,3.9667,0;4.5348,4.4118,0;
Duplicates	ChEBI6412
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6412.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6412.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6412.sdf