CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8998 (4041)

Formula C₁₆H₁₄O₅

MW 286.28

InChIKey BVSPXSLCUKWRNP-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 2.5

logP 3.5282

PSA 72.06

MR 78.68

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.54411

PM7_Total_Energy_ev -3628.90162

PM7_Electronic_Energy_ev -23520.50623

PM7_Dipole_Debye 4.37891

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.087

PM7_LUMO_Energy_ev -0.614

PM7_COSMO_Area_square_ang 302.78

PM7_COSMO_Volue_cubic_ang 321.69

PM7_Electron_Affinity_ev 0.614

PM7_Ionization_Energy_ev 8.087

PM7_Energy_Gap_ev 7.473

PM7_Global_Hardness_ev 3.7365

PM7_Global_Softness_ev 0.26763013515321826

PM7_Chemical_Potential_ev -4.3505

PM7_Electronigativity_ev 4.3505

PM7_Back_Donation_Energy_ev -0.934125

PM7_Electrophilicity_ev 2.5326977452161112

OPENEYE_Name 2-(2-hydroxy-4-methoxy-phenyl)-6-methoxy-benzofuran-5-ol

SMILES c1cc(cc(c1c2cc3cc(c(cc3o2)OC)O)O)OC

Canonical_SMILES COc1ccc(c(c1)O)c1cc2c(o1)cc(c(c2)O)OC

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

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

AuxInfo 1/0/N:15,16,2,1,3,4,6,5,7,10,8,13,11,9,14,12,19,18,20,21,17/rA:35nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:d1;;;;;d3s4;s1;d5s7;s2d6;s3;s5d11;s6d8;d4s8;;;s9s14;s11;s13;s10s15;s12s16;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s18;s19;/rC:4.7859,-.3696,0;5.7859,-.3696,0;.868,-.4978,0;2.6938,-.3125,0;.868,1.5138,0;5.7909,1.3655,0;1.736,-.0012,0;4.2858,.5024,0;1.736,1.0058,0;6.2909,.4935,0;;0,1.0058,0;4.7858,1.3743,0;3.2858,.5023,0;7.7947,1.353,0;-.8705,2.5032,0;2.6938,1.3169,0;-.8653,-.5013,0;4.2883,2.2418,0;7.2909,.4892,0;-.8675,1.5032,0;4.5353,-.8023,0;6.0347,-.8033,0;.8677,-.9978,0;2.8483,-.788,0;.868,2.0138,0;6.0434,1.7971,0;7.3628,1.6049,0;8.2266,1.1012,0;8.0466,1.785,0;-1.3704,2.5018,0;-.8719,3.0032,0;-.3705,2.5047,0;-.8646,-1.0013,0;3.7883,2.2433,0;

Duplicates ChEBI8998

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8998.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8998.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8998.sdf

Formula	C₁₆H₁₄O₅
MW	286.28
InChIKey	BVSPXSLCUKWRNP-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	2.5
logP	3.5282
PSA	72.06
MR	78.68
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.54411
PM7_Total_Energy_ev	-3628.90162
PM7_Electronic_Energy_ev	-23520.50623
PM7_Dipole_Debye	4.37891
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.087
PM7_LUMO_Energy_ev	-0.614
PM7_COSMO_Area_square_ang	302.78
PM7_COSMO_Volue_cubic_ang	321.69
PM7_Electron_Affinity_ev	0.614
PM7_Ionization_Energy_ev	8.087
PM7_Energy_Gap_ev	7.473
PM7_Global_Hardness_ev	3.7365
PM7_Global_Softness_ev	0.26763013515321826
PM7_Chemical_Potential_ev	-4.3505
PM7_Electronigativity_ev	4.3505
PM7_Back_Donation_Energy_ev	-0.934125
PM7_Electrophilicity_ev	2.5326977452161112
OPENEYE_Name	2-(2-hydroxy-4-methoxy-phenyl)-6-methoxy-benzofuran-5-ol
SMILES	c1cc(cc(c1c2cc3cc(c(cc3o2)OC)O)O)OC
Canonical_SMILES	COc1ccc(c(c1)O)c1cc2c(o1)cc(c(c2)O)OC
InChI	1/C16H14O5/c1-19-10-3-4-11(12(17)7-10)15-6-9-5-13(18)16(20-2)8-14(9)21-15/h3-8,17-18H,1-2H3
InChI_3D	1S/C16H14O5/c1-19-10-3-4-11(12(17)7-10)15-6-9-5-13(18)16(20-2)8-14(9)21-15/h3-8,17-18H,1-2H3
AuxInfo	1/0/N:15,16,2,1,3,4,6,5,7,10,8,13,11,9,14,12,19,18,20,21,17/rA:35nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:d1;;;;;d3s4;s1;d5s7;s2d6;s3;s5d11;s6d8;d4s8;;;s9s14;s11;s13;s10s15;s12s16;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s18;s19;/rC:4.7859,-.3696,0;5.7859,-.3696,0;.868,-.4978,0;2.6938,-.3125,0;.868,1.5138,0;5.7909,1.3655,0;1.736,-.0012,0;4.2858,.5024,0;1.736,1.0058,0;6.2909,.4935,0;;0,1.0058,0;4.7858,1.3743,0;3.2858,.5023,0;7.7947,1.353,0;-.8705,2.5032,0;2.6938,1.3169,0;-.8653,-.5013,0;4.2883,2.2418,0;7.2909,.4892,0;-.8675,1.5032,0;4.5353,-.8023,0;6.0347,-.8033,0;.8677,-.9978,0;2.8483,-.788,0;.868,2.0138,0;6.0434,1.7971,0;7.3628,1.6049,0;8.2266,1.1012,0;8.0466,1.785,0;-1.3704,2.5018,0;-.8719,3.0032,0;-.3705,2.5047,0;-.8646,-1.0013,0;3.7883,2.2433,0;
Duplicates	ChEBI8998
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8998.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8998.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8998.sdf