CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109224 (9903)

Formula C₁₆H₁₂O

MW 220.27

InChIKey VUPDHIIPAKIKAB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 2

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.52

logP 4.6136

PSA 13.14

MR 69.58

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.77556

PM7_Total_Energy_ev -2421.08825

PM7_Electronic_Energy_ev -15094.56957

PM7_Dipole_Debye 0.37571

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -8.45

PM7_LUMO_Energy_ev -0.692

PM7_COSMO_Area_square_ang 259.36

PM7_COSMO_Volue_cubic_ang 273.33

PM7_Electron_Affinity_ev 0.692

PM7_Ionization_Energy_ev 8.45

PM7_Energy_Gap_ev 7.758

PM7_Global_Hardness_ev 3.879

PM7_Global_Softness_ev 0.25779840164990975

PM7_Chemical_Potential_ev -4.571

PM7_Electronigativity_ev 4.571

PM7_Back_Donation_Energy_ev -0.96975

PM7_Electrophilicity_ev 2.6932251869038413

OPENEYE_Name 2,5-diphenylfuran

SMILES c1ccc(cc1)c2ccc(o2)c3ccccc3

Canonical_SMILES c1ccc(cc1)c1ccc(o1)c1ccccc1

InChI 1/C16H12O/c1-3-7-13(8-4-1)15-11-12-16(17-15)14-9-5-2-6-10-14/h1-12H

InChI_3D 1S/C16H12O/c1-3-7-13(8-4-1)15-11-12-16(17-15)14-9-5-2-6-10-14/h1-12H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)/rA:29nCCCCCCCCCCCCCCCCOHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;s11;d7s8;d9s10;d11s13;d12s14;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;/rC:-3.1699,1.8809,0;4.1777,1.8781,0;-2.429,2.5525,0;-2.9645,.9022,0;3.9712,.8996,0;3.4374,2.5504,0;-1.4729,2.2423,0;-2.0083,.592,0;3.0148,.5903,0;2.4809,2.2411,0;;1.0015,0,0;-1.2577,1.2604,0;2.2648,1.2595,0;-.3065,.9518,0;1.3133,.9518,0;.5008,1.5426,0;-3.6455,2.0352,0;4.6534,2.0319,0;-2.5339,3.0414,0;-3.3364,.568,0;4.3428,.565,0;3.5427,3.0392,0;-1.1024,2.5781,0;-1.9056,.1026,0;2.9116,.101,0;2.1108,2.5773,0;-.2944,-.4041,0;1.2949,-.4049,0;

Duplicates CHEMBL109224

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109224.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109224.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109224.sdf

Formula	C₁₆H₁₂O
MW	220.27
InChIKey	VUPDHIIPAKIKAB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	2
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.52
logP	4.6136
PSA	13.14
MR	69.58
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.77556
PM7_Total_Energy_ev	-2421.08825
PM7_Electronic_Energy_ev	-15094.56957
PM7_Dipole_Debye	0.37571
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-8.45
PM7_LUMO_Energy_ev	-0.692
PM7_COSMO_Area_square_ang	259.36
PM7_COSMO_Volue_cubic_ang	273.33
PM7_Electron_Affinity_ev	0.692
PM7_Ionization_Energy_ev	8.45
PM7_Energy_Gap_ev	7.758
PM7_Global_Hardness_ev	3.879
PM7_Global_Softness_ev	0.25779840164990975
PM7_Chemical_Potential_ev	-4.571
PM7_Electronigativity_ev	4.571
PM7_Back_Donation_Energy_ev	-0.96975
PM7_Electrophilicity_ev	2.6932251869038413
OPENEYE_Name	2,5-diphenylfuran
SMILES	c1ccc(cc1)c2ccc(o2)c3ccccc3
Canonical_SMILES	c1ccc(cc1)c1ccc(o1)c1ccccc1
InChI	1/C16H12O/c1-3-7-13(8-4-1)15-11-12-16(17-15)14-9-5-2-6-10-14/h1-12H
InChI_3D	1S/C16H12O/c1-3-7-13(8-4-1)15-11-12-16(17-15)14-9-5-2-6-10-14/h1-12H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)/rA:29nCCCCCCCCCCCCCCCCOHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;s11;d7s8;d9s10;d11s13;d12s14;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;/rC:-3.1699,1.8809,0;4.1777,1.8781,0;-2.429,2.5525,0;-2.9645,.9022,0;3.9712,.8996,0;3.4374,2.5504,0;-1.4729,2.2423,0;-2.0083,.592,0;3.0148,.5903,0;2.4809,2.2411,0;;1.0015,0,0;-1.2577,1.2604,0;2.2648,1.2595,0;-.3065,.9518,0;1.3133,.9518,0;.5008,1.5426,0;-3.6455,2.0352,0;4.6534,2.0319,0;-2.5339,3.0414,0;-3.3364,.568,0;4.3428,.565,0;3.5427,3.0392,0;-1.1024,2.5781,0;-1.9056,.1026,0;2.9116,.101,0;2.1108,2.5773,0;-.2944,-.4041,0;1.2949,-.4049,0;
Duplicates	CHEMBL109224
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109224.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109224.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109224.sdf