CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190016 (2532180)

Formula C₁₆H₁₄O₃

MW 254.28

InChIKey ZDNCMFLSBGFRGZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 4

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 3.36

logP 3.6007

PSA 42.6

MR 74.2698

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.93935

PM7_Total_Energy_ev -3038.4672

PM7_Electronic_Energy_ev -19901.23707

PM7_Dipole_Debye 3.03984

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.699

PM7_LUMO_Energy_ev -0.712

PM7_COSMO_Area_square_ang 280.82

PM7_COSMO_Volue_cubic_ang 301.81

PM7_Electron_Affinity_ev 0.712

PM7_Ionization_Energy_ev 8.699

PM7_Energy_Gap_ev 7.987

PM7_Global_Hardness_ev 3.9935

PM7_Global_Softness_ev 0.25040691123075

PM7_Chemical_Potential_ev -4.7055

PM7_Electronigativity_ev 4.7055

PM7_Back_Donation_Energy_ev -0.998375

PM7_Electrophilicity_ev 2.7722211406034805

OPENEYE_Name (5-methoxy-2-phenyl-benzofuran-3-yl)methanol

SMILES c1ccc(cc1)c2c(c3cc(ccc3o2)OC)CO

Canonical_SMILES OCc1c(oc2c1cc(OC)cc2)c1ccccc1

InChI 1/C16H14O3/c1-18-12-7-8-15-13(9-12)14(10-17)16(19-15)11-5-3-2-4-6-11/h2-9,17H,10H2,1H3

InChI_3D 1S/C16H14O3/c1-18-12-7-8-15-13(9-12)14(10-17)16(19-15)11-5-3-2-4-6-11/h2-9,17H,10H2,1H3

AuxInfo 1/0/N:15,1,2,3,4,5,7,6,8,16,10,13,9,11,12,14,18,19,17/E:(3,4)(5,6)/rA:33nCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s9;s6d9;s7d8;s10d11;;s11;s12s14;s16;s13s15;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s18;/rC:6.2962,.5025,0;5.7988,-.3651,0;5.7987,1.3699,0;4.7936,-.3651,0;4.7935,1.3699,0;.868,1.5138,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;4.2858,.5024,0;2.6938,-.3125,0;1.736,1.0058,0;;3.2858,.5023,0;-.8639,-1.5013,0;3.0028,-1.2636,0;2.6938,1.3169,0;3.3117,-2.2146,0;-.8653,-.5013,0;6.7962,.5025,0;6.0494,-.7977,0;6.0493,1.8026,0;4.5449,-.7989,0;4.5447,1.8036,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.8008,-2.3186,0;

Duplicates CHEMBL5190016

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190016.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190016.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190016.sdf

Formula	C₁₆H₁₄O₃
MW	254.28
InChIKey	ZDNCMFLSBGFRGZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	4
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	3.36
logP	3.6007
PSA	42.6
MR	74.2698
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.93935
PM7_Total_Energy_ev	-3038.4672
PM7_Electronic_Energy_ev	-19901.23707
PM7_Dipole_Debye	3.03984
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.699
PM7_LUMO_Energy_ev	-0.712
PM7_COSMO_Area_square_ang	280.82
PM7_COSMO_Volue_cubic_ang	301.81
PM7_Electron_Affinity_ev	0.712
PM7_Ionization_Energy_ev	8.699
PM7_Energy_Gap_ev	7.987
PM7_Global_Hardness_ev	3.9935
PM7_Global_Softness_ev	0.25040691123075
PM7_Chemical_Potential_ev	-4.7055
PM7_Electronigativity_ev	4.7055
PM7_Back_Donation_Energy_ev	-0.998375
PM7_Electrophilicity_ev	2.7722211406034805
OPENEYE_Name	(5-methoxy-2-phenyl-benzofuran-3-yl)methanol
SMILES	c1ccc(cc1)c2c(c3cc(ccc3o2)OC)CO
Canonical_SMILES	OCc1c(oc2c1cc(OC)cc2)c1ccccc1
InChI	1/C16H14O3/c1-18-12-7-8-15-13(9-12)14(10-17)16(19-15)11-5-3-2-4-6-11/h2-9,17H,10H2,1H3
InChI_3D	1S/C16H14O3/c1-18-12-7-8-15-13(9-12)14(10-17)16(19-15)11-5-3-2-4-6-11/h2-9,17H,10H2,1H3
AuxInfo	1/0/N:15,1,2,3,4,5,7,6,8,16,10,13,9,11,12,14,18,19,17/E:(3,4)(5,6)/rA:33nCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s9;s6d9;s7d8;s10d11;;s11;s12s14;s16;s13s15;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s18;/rC:6.2962,.5025,0;5.7988,-.3651,0;5.7987,1.3699,0;4.7936,-.3651,0;4.7935,1.3699,0;.868,1.5138,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;4.2858,.5024,0;2.6938,-.3125,0;1.736,1.0058,0;;3.2858,.5023,0;-.8639,-1.5013,0;3.0028,-1.2636,0;2.6938,1.3169,0;3.3117,-2.2146,0;-.8653,-.5013,0;6.7962,.5025,0;6.0494,-.7977,0;6.0493,1.8026,0;4.5449,-.7989,0;4.5447,1.8036,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.8008,-2.3186,0;
Duplicates	CHEMBL5190016
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190016.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190016.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190016.sdf