CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189446 (2531517)

Formula C₁₁H₁₂O₃

MW 192.21

InChIKey AADUCVDLTRLLQG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.86

logP 2.2421

PSA 42.6

MR 53.7998

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.92691

PM7_Total_Energy_ev -2397.71074

PM7_Electronic_Energy_ev -13638.13087

PM7_Dipole_Debye 2.47156

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.632

PM7_LUMO_Energy_ev -0.283

PM7_COSMO_Area_square_ang 222.65

PM7_COSMO_Volue_cubic_ang 230.71

PM7_Electron_Affinity_ev 0.283

PM7_Ionization_Energy_ev 8.632

PM7_Energy_Gap_ev 8.349

PM7_Global_Hardness_ev 4.1745

PM7_Global_Softness_ev 0.23954964666427117

PM7_Chemical_Potential_ev -4.4575

PM7_Electronigativity_ev 4.4575

PM7_Back_Donation_Energy_ev -1.043625

PM7_Electrophilicity_ev 2.3798426458258475

OPENEYE_Name (5-methoxy-6-methyl-benzofuran-3-yl)methanol

SMILES c1c2c(coc2cc(c1OC)C)CO

Canonical_SMILES COc1cc2c(CO)coc2cc1C

InChI 1/C11H12O3/c1-7-3-11-9(4-10(7)13-2)8(5-12)6-14-11/h3-4,6,12H,5H2,1-2H3

InChI_3D 1S/C11H12O3/c1-7-3-11-9(4-10(7)13-2)8(5-12)6-14-11/h3-4,6,12H,5H2,1-2H3

AuxInfo 1/0/N:9,10,2,1,11,3,5,6,4,8,7,13,14,12/rA:26nCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:;;d1;s2;d3s4;d2s4;s1d5;s5;;s6;s3s7;s11;s8s10;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s13;/rC:.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;0,1.0058,0;2.6938,-.3125,0;1.736,1.0058,0;;-.8675,1.5032,0;-2.381,-.3784,0;3.0028,-1.2636,0;2.6938,1.3169,0;3.3117,-2.2146,0;-1.5143,-.8772,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;-.6188,1.937,0;-1.3012,1.752,0;-1.1162,1.0695,0;-2.6304,-.8118,0;-2.8144,-.1291,0;-2.1317,.0549,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.8008,-2.3186,0;

Duplicates CHEMBL5189446

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189446.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189446.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189446.sdf

Formula	C₁₁H₁₂O₃
MW	192.21
InChIKey	AADUCVDLTRLLQG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.86
logP	2.2421
PSA	42.6
MR	53.7998
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.92691
PM7_Total_Energy_ev	-2397.71074
PM7_Electronic_Energy_ev	-13638.13087
PM7_Dipole_Debye	2.47156
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.632
PM7_LUMO_Energy_ev	-0.283
PM7_COSMO_Area_square_ang	222.65
PM7_COSMO_Volue_cubic_ang	230.71
PM7_Electron_Affinity_ev	0.283
PM7_Ionization_Energy_ev	8.632
PM7_Energy_Gap_ev	8.349
PM7_Global_Hardness_ev	4.1745
PM7_Global_Softness_ev	0.23954964666427117
PM7_Chemical_Potential_ev	-4.4575
PM7_Electronigativity_ev	4.4575
PM7_Back_Donation_Energy_ev	-1.043625
PM7_Electrophilicity_ev	2.3798426458258475
OPENEYE_Name	(5-methoxy-6-methyl-benzofuran-3-yl)methanol
SMILES	c1c2c(coc2cc(c1OC)C)CO
Canonical_SMILES	COc1cc2c(CO)coc2cc1C
InChI	1/C11H12O3/c1-7-3-11-9(4-10(7)13-2)8(5-12)6-14-11/h3-4,6,12H,5H2,1-2H3
InChI_3D	1S/C11H12O3/c1-7-3-11-9(4-10(7)13-2)8(5-12)6-14-11/h3-4,6,12H,5H2,1-2H3
AuxInfo	1/0/N:9,10,2,1,11,3,5,6,4,8,7,13,14,12/rA:26nCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:;;d1;s2;d3s4;d2s4;s1d5;s5;;s6;s3s7;s11;s8s10;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s13;/rC:.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;0,1.0058,0;2.6938,-.3125,0;1.736,1.0058,0;;-.8675,1.5032,0;-2.381,-.3784,0;3.0028,-1.2636,0;2.6938,1.3169,0;3.3117,-2.2146,0;-1.5143,-.8772,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;-.6188,1.937,0;-1.3012,1.752,0;-1.1162,1.0695,0;-2.6304,-.8118,0;-2.8144,-.1291,0;-2.1317,.0549,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.8008,-2.3186,0;
Duplicates	CHEMBL5189446
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189446.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189446.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189446.sdf