CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181683 (97140)

Formula C₁₆H₁₂O₅

MW 284.27

InChIKey HPSPCMSCDNHZJM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.88

logP 2.7226

PSA 75.99

MR 76.3575

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.34639

PM7_Total_Energy_ev -3601.88897

PM7_Electronic_Energy_ev -23089.70179

PM7_Dipole_Debye 2.20703

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.671

PM7_LUMO_Energy_ev -1.198

PM7_COSMO_Area_square_ang 297.61

PM7_COSMO_Volue_cubic_ang 318.74

PM7_Electron_Affinity_ev 1.198

PM7_Ionization_Energy_ev 8.671

PM7_Energy_Gap_ev 7.473

PM7_Global_Hardness_ev 3.7365

PM7_Global_Softness_ev 0.26763013515321826

PM7_Chemical_Potential_ev -4.9345

PM7_Electronigativity_ev 4.9345

PM7_Back_Donation_Energy_ev -0.934125

PM7_Electrophilicity_ev 3.2583019202462196

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

SMILES c1cc(cc2c1C(=O)C(=Cc3ccc(c(c3)OC)O)O2)O

Canonical_SMILES COc1cc(ccc1O)/C=C/1Oc2c(C1=O)ccc(c2)O

InChI 1/C16H12O5/c1-20-14-6-9(2-5-12(14)18)7-15-16(19)11-4-3-10(17)8-13(11)21-15/h2-8,17-18H,1H3

InChI_3D 1S/C16H12O5/c1-20-14-6-9(2-5-12(14)18)7-15-16(19)11-4-3-10(17)8-13(11)21-15/h2-8,17-18H,1H3/b15-7-

AuxInfo 1/0/N:16,2,3,1,4,5,15,6,8,10,7,11,9,12,14,13,19,20,17,21,18/rA:33nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2d5;s6d7;s3d6;s4;s5d11;s7;s13;s8w14;;d13;s9s14;s10;s11;s12s16;s1;s2;s3;s4;s5;s6;s15;s16;s16;s16;s19;s20;/rC:.868,-.4978,0;5.7858,1.3699,0;;6.2895,2.2338,0;4.2844,2.2396,0;.868,1.5138,0;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;2.6938,-.3125,0;3.2858,.5023,0;4.2858,.5024,0;4.7854,4.8444,0;3.0028,-1.2636,0;2.6938,1.3169,0;-.8675,1.5032,0;6.2919,3.9689,0;4.2842,3.9791,0;.8677,-.9978,0;6.0352,.9366,0;-.4327,-.2506,0;6.7895,2.2324,0;3.7844,2.2389,0;.868,2.0138,0;4.5358,.0694,0;5.2181,4.5938,0;4.3528,5.095,0;5.036,5.2771,0;-1.2998,1.252,0;6.7919,3.9667,0;

Duplicates ChEBI181683

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181683.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181683.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181683.sdf

Formula	C₁₆H₁₂O₅
MW	284.27
InChIKey	HPSPCMSCDNHZJM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.88
logP	2.7226
PSA	75.99
MR	76.3575
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.34639
PM7_Total_Energy_ev	-3601.88897
PM7_Electronic_Energy_ev	-23089.70179
PM7_Dipole_Debye	2.20703
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.671
PM7_LUMO_Energy_ev	-1.198
PM7_COSMO_Area_square_ang	297.61
PM7_COSMO_Volue_cubic_ang	318.74
PM7_Electron_Affinity_ev	1.198
PM7_Ionization_Energy_ev	8.671
PM7_Energy_Gap_ev	7.473
PM7_Global_Hardness_ev	3.7365
PM7_Global_Softness_ev	0.26763013515321826
PM7_Chemical_Potential_ev	-4.9345
PM7_Electronigativity_ev	4.9345
PM7_Back_Donation_Energy_ev	-0.934125
PM7_Electrophilicity_ev	3.2583019202462196
OPENEYE_Name	(2~{Z})-6-hydroxy-2-[(4-hydroxy-3-methoxy-phenyl)methylene]benzofuran-3-one
SMILES	c1cc(cc2c1C(=O)C(=Cc3ccc(c(c3)OC)O)O2)O
Canonical_SMILES	COc1cc(ccc1O)/C=C/1Oc2c(C1=O)ccc(c2)O
InChI	1/C16H12O5/c1-20-14-6-9(2-5-12(14)18)7-15-16(19)11-4-3-10(17)8-13(11)21-15/h2-8,17-18H,1H3
InChI_3D	1S/C16H12O5/c1-20-14-6-9(2-5-12(14)18)7-15-16(19)11-4-3-10(17)8-13(11)21-15/h2-8,17-18H,1H3/b15-7-
AuxInfo	1/0/N:16,2,3,1,4,5,15,6,8,10,7,11,9,12,14,13,19,20,17,21,18/rA:33nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2d5;s6d7;s3d6;s4;s5d11;s7;s13;s8w14;;d13;s9s14;s10;s11;s12s16;s1;s2;s3;s4;s5;s6;s15;s16;s16;s16;s19;s20;/rC:.868,-.4978,0;5.7858,1.3699,0;;6.2895,2.2338,0;4.2844,2.2396,0;.868,1.5138,0;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;2.6938,-.3125,0;3.2858,.5023,0;4.2858,.5024,0;4.7854,4.8444,0;3.0028,-1.2636,0;2.6938,1.3169,0;-.8675,1.5032,0;6.2919,3.9689,0;4.2842,3.9791,0;.8677,-.9978,0;6.0352,.9366,0;-.4327,-.2506,0;6.7895,2.2324,0;3.7844,2.2389,0;.868,2.0138,0;4.5358,.0694,0;5.2181,4.5938,0;4.3528,5.095,0;5.036,5.2771,0;-1.2998,1.252,0;6.7919,3.9667,0;
Duplicates	ChEBI181683
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181683.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181683.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181683.sdf