CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178314 (94445)

Formula C₁₆H₁₄O₅

MW 286.28

InChIKey SZLVYQBMJHIYGI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.38

logP 3.5282

PSA 72.06

MR 78.68

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.1073

PM7_Total_Energy_ev -3628.74628

PM7_Electronic_Energy_ev -24109.17421

PM7_Dipole_Debye 0.78057

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.357

PM7_LUMO_Energy_ev -0.727

PM7_COSMO_Area_square_ang 297.53

PM7_COSMO_Volue_cubic_ang 321.16

PM7_Electron_Affinity_ev 0.727

PM7_Ionization_Energy_ev 8.357

PM7_Energy_Gap_ev 7.63

PM7_Global_Hardness_ev 3.815

PM7_Global_Softness_ev 0.2621231979030144

PM7_Chemical_Potential_ev -4.542

PM7_Electronigativity_ev 4.542

PM7_Back_Donation_Energy_ev -0.95375

PM7_Electrophilicity_ev 2.703769855832241

OPENEYE_Name 2-(3-hydroxy-2,4-dimethoxy-phenyl)benzofuran-6-ol

SMILES c1cc(cc2c1cc(o2)c3ccc(c(c3OC)O)OC)O

Canonical_SMILES COc1c(ccc(c1O)OC)c1cc2c(o1)cc(cc2)O

InChI 1/C16H14O5/c1-19-12-6-5-11(16(20-2)15(12)18)14-7-9-3-4-10(17)8-13(9)21-14/h3-8,17-18H,1-2H3

InChI_3D 1S/C16H14O5/c1-19-12-6-5-11(16(20-2)15(12)18)14-7-9-3-4-10(17)8-13(9)21-14/h3-8,17-18H,1-2H3

AuxInfo 1/0/N:15,16,1,3,2,4,5,6,7,10,8,11,9,14,13,12,18,19,20,21,17/rA:35nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;d1;d2;;;s1s5;s2;s6d7;s3d6;s4;d8;d11s12;d5s8;;;s9s14;s10;s13;s11s15;s12s16;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s18;s19;/rC:.868,-.4978,0;4.787,1.3677,0;;5.787,1.3721,0;2.6938,-.3125,0;.868,1.5138,0;1.736,-.0012,0;4.2858,.5024,0;1.736,1.0058,0;0,1.0058,0;6.291,.5024,0;4.7897,-.3674,0;5.7948,-.3718,0;3.2858,.5023,0;7.7871,1.3751,0;4.4113,-2.7484,0;2.6938,1.3169,0;-.8675,1.5032,0;6.2962,-1.2371,0;7.2909,.5068,0;3.9125,-1.8817,0;.8677,-.9978,0;4.5364,1.8003,0;-.4327,-.2506,0;6.0358,1.8059,0;2.8483,-.788,0;.868,2.0138,0;7.353,1.6231,0;8.2212,1.127,0;8.0351,1.8092,0;4.8447,-2.4991,0;3.9779,-2.9978,0;4.6607,-3.1818,0;-1.2998,1.252,0;6.7962,-1.2363,0;

Duplicates ChEBI178314

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178314.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178314.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178314.sdf

Formula	C₁₆H₁₄O₅
MW	286.28
InChIKey	SZLVYQBMJHIYGI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.38
logP	3.5282
PSA	72.06
MR	78.68
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.1073
PM7_Total_Energy_ev	-3628.74628
PM7_Electronic_Energy_ev	-24109.17421
PM7_Dipole_Debye	0.78057
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.357
PM7_LUMO_Energy_ev	-0.727
PM7_COSMO_Area_square_ang	297.53
PM7_COSMO_Volue_cubic_ang	321.16
PM7_Electron_Affinity_ev	0.727
PM7_Ionization_Energy_ev	8.357
PM7_Energy_Gap_ev	7.63
PM7_Global_Hardness_ev	3.815
PM7_Global_Softness_ev	0.2621231979030144
PM7_Chemical_Potential_ev	-4.542
PM7_Electronigativity_ev	4.542
PM7_Back_Donation_Energy_ev	-0.95375
PM7_Electrophilicity_ev	2.703769855832241
OPENEYE_Name	2-(3-hydroxy-2,4-dimethoxy-phenyl)benzofuran-6-ol
SMILES	c1cc(cc2c1cc(o2)c3ccc(c(c3OC)O)OC)O
Canonical_SMILES	COc1c(ccc(c1O)OC)c1cc2c(o1)cc(cc2)O
InChI	1/C16H14O5/c1-19-12-6-5-11(16(20-2)15(12)18)14-7-9-3-4-10(17)8-13(9)21-14/h3-8,17-18H,1-2H3
InChI_3D	1S/C16H14O5/c1-19-12-6-5-11(16(20-2)15(12)18)14-7-9-3-4-10(17)8-13(9)21-14/h3-8,17-18H,1-2H3
AuxInfo	1/0/N:15,16,1,3,2,4,5,6,7,10,8,11,9,14,13,12,18,19,20,21,17/rA:35nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;d1;d2;;;s1s5;s2;s6d7;s3d6;s4;d8;d11s12;d5s8;;;s9s14;s10;s13;s11s15;s12s16;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s18;s19;/rC:.868,-.4978,0;4.787,1.3677,0;;5.787,1.3721,0;2.6938,-.3125,0;.868,1.5138,0;1.736,-.0012,0;4.2858,.5024,0;1.736,1.0058,0;0,1.0058,0;6.291,.5024,0;4.7897,-.3674,0;5.7948,-.3718,0;3.2858,.5023,0;7.7871,1.3751,0;4.4113,-2.7484,0;2.6938,1.3169,0;-.8675,1.5032,0;6.2962,-1.2371,0;7.2909,.5068,0;3.9125,-1.8817,0;.8677,-.9978,0;4.5364,1.8003,0;-.4327,-.2506,0;6.0358,1.8059,0;2.8483,-.788,0;.868,2.0138,0;7.353,1.6231,0;8.2212,1.127,0;8.0351,1.8092,0;4.8447,-2.4991,0;3.9779,-2.9978,0;4.6607,-3.1818,0;-1.2998,1.252,0;6.7962,-1.2363,0;
Duplicates	ChEBI178314
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178314.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178314.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178314.sdf