CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07032 (6378)

Formula C₁₄H₁₀O₃

MW 226.23

InChIKey SNNNDCMXZYWCCI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.22

logP 3.511

PSA 53.6

MR 65.696

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.92481

PM7_Total_Energy_ev -2739.33994

PM7_Electronic_Energy_ev -15927.99597

PM7_Dipole_Debye 1.64654

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.683

PM7_LUMO_Energy_ev -0.897

PM7_COSMO_Area_square_ang 247.43

PM7_COSMO_Volue_cubic_ang 258.99

PM7_Electron_Affinity_ev 0.897

PM7_Ionization_Energy_ev 8.683

PM7_Energy_Gap_ev 7.786

PM7_Global_Hardness_ev 3.893

PM7_Global_Softness_ev 0.25687130747495507

PM7_Chemical_Potential_ev -4.79

PM7_Electronigativity_ev 4.79

PM7_Back_Donation_Energy_ev -0.97325

PM7_Electrophilicity_ev 2.946840482918058

OPENEYE_Name 2-(4-hydroxyphenyl)benzofuran-5-ol

SMILES c1cc(ccc1c2cc3cc(ccc3o2)O)O

Canonical_SMILES Oc1ccc(cc1)c1oc2c(c1)cc(cc2)O

InChI 1/C14H10O3/c15-11-3-1-9(2-4-11)14-8-10-7-12(16)5-6-13(10)17-14/h1-8,15-16H

InChI_3D 1S/C14H10O3/c15-11-3-1-9(2-4-11)14-8-10-7-12(16)5-6-13(10)17-14/h1-8,15-16H

AuxInfo 1/0/N:1,2,4,5,6,3,7,8,10,9,12,13,11,14,16,17,15/E:(1,2)(3,4)/rA:27nCCCCCCCCCCCCCCOOOHHHHHHHHHH/rB:;;d1;s2;d3;;;s7s8;s1d2;s3d9;s4d5;s6d7;d8s10;s11s14;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;/rC:4.7832,1.3699,0;4.7834,-.3651,0;.868,1.5138,0;5.7884,1.3699,0;5.7886,-.3651,0;0,1.0058,0;.868,-.4978,0;2.6938,-.3125,0;1.736,-.0012,0;4.2858,.5024,0;1.736,1.0058,0;6.2962,.5025,0;;3.2858,.5023,0;2.6938,1.3169,0;7.2962,.5025,0;-.8653,-.5013,0;4.5326,1.8025,0;4.5327,-.7978,0;.868,2.0138,0;6.0371,1.8037,0;6.0373,-.7988,0;-.4337,1.2545,0;.8677,-.9978,0;2.8483,-.788,0;7.5462,.9356,0;-.8646,-1.0013,0;

Duplicates DB07032

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07032.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07032.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07032.sdf

Formula	C₁₄H₁₀O₃
MW	226.23
InChIKey	SNNNDCMXZYWCCI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.22
logP	3.511
PSA	53.6
MR	65.696
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.92481
PM7_Total_Energy_ev	-2739.33994
PM7_Electronic_Energy_ev	-15927.99597
PM7_Dipole_Debye	1.64654
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.683
PM7_LUMO_Energy_ev	-0.897
PM7_COSMO_Area_square_ang	247.43
PM7_COSMO_Volue_cubic_ang	258.99
PM7_Electron_Affinity_ev	0.897
PM7_Ionization_Energy_ev	8.683
PM7_Energy_Gap_ev	7.786
PM7_Global_Hardness_ev	3.893
PM7_Global_Softness_ev	0.25687130747495507
PM7_Chemical_Potential_ev	-4.79
PM7_Electronigativity_ev	4.79
PM7_Back_Donation_Energy_ev	-0.97325
PM7_Electrophilicity_ev	2.946840482918058
OPENEYE_Name	2-(4-hydroxyphenyl)benzofuran-5-ol
SMILES	c1cc(ccc1c2cc3cc(ccc3o2)O)O
Canonical_SMILES	Oc1ccc(cc1)c1oc2c(c1)cc(cc2)O
InChI	1/C14H10O3/c15-11-3-1-9(2-4-11)14-8-10-7-12(16)5-6-13(10)17-14/h1-8,15-16H
InChI_3D	1S/C14H10O3/c15-11-3-1-9(2-4-11)14-8-10-7-12(16)5-6-13(10)17-14/h1-8,15-16H
AuxInfo	1/0/N:1,2,4,5,6,3,7,8,10,9,12,13,11,14,16,17,15/E:(1,2)(3,4)/rA:27nCCCCCCCCCCCCCCOOOHHHHHHHHHH/rB:;;d1;s2;d3;;;s7s8;s1d2;s3d9;s4d5;s6d7;d8s10;s11s14;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;/rC:4.7832,1.3699,0;4.7834,-.3651,0;.868,1.5138,0;5.7884,1.3699,0;5.7886,-.3651,0;0,1.0058,0;.868,-.4978,0;2.6938,-.3125,0;1.736,-.0012,0;4.2858,.5024,0;1.736,1.0058,0;6.2962,.5025,0;;3.2858,.5023,0;2.6938,1.3169,0;7.2962,.5025,0;-.8653,-.5013,0;4.5326,1.8025,0;4.5327,-.7978,0;.868,2.0138,0;6.0371,1.8037,0;6.0373,-.7988,0;-.4337,1.2545,0;.8677,-.9978,0;2.8483,-.788,0;7.5462,.9356,0;-.8646,-1.0013,0;
Duplicates	DB07032
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07032.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07032.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07032.sdf