CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50461 (14419)

Formula C₁₆H₁₂O

MW 220.27

InChIKey UQJDIUAEJBVXMV-UHFFFAOYNA-N

Entry_Date 2023-11-01

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 4.58

logP 4.6136

PSA 13.14

MR 69.58

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.75855

PM7_Total_Energy_ev -2421.05483

PM7_Electronic_Energy_ev -14935.43884

PM7_Dipole_Debye 0.5139

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.706

PM7_LUMO_Energy_ev -0.501

PM7_COSMO_Area_square_ang 259.66

PM7_COSMO_Volue_cubic_ang 272.7

PM7_Electron_Affinity_ev 0.501

PM7_Ionization_Energy_ev 8.706

PM7_Energy_Gap_ev 8.205

PM7_Global_Hardness_ev 4.1025

PM7_Global_Softness_ev 0.2437538086532602

PM7_Chemical_Potential_ev -4.6035

PM7_Electronigativity_ev 4.6035

PM7_Back_Donation_Energy_ev -1.025625

PM7_Electrophilicity_ev 2.5828412248628885

OPENEYE_Name 2,4-diphenylfuran

SMILES c1ccc(cc1)c2cc(oc2)c3ccccc3

Canonical_SMILES c1ccc(cc1)c1occ(c1)c1ccccc1

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

InChI_3D 1S/C16H12O/c1-3-7-13(8-4-1)15-11-16(17-12-15)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:(3,4)(5,6)(7,8)(9,10)/rA:29nCCCCCCCCCCCCCCCCOHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d7s8;d9s10;s11d12s13;d11s14;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;/rC:2.768,-2.4376,0;-3.1699,1.8809,0;1.7737,-2.5438,0;3.1785,-1.5257,0;-2.429,2.5525,0;-2.9645,.9022,0;1.1838,-1.7299,0;2.5887,-.7118,0;-1.4729,2.2423,0;-2.0083,.592,0;;1.3133,.9518,0;1.5883,-.8097,0;-1.2577,1.2604,0;1.0015,0,0;-.3065,.9518,0;.5008,1.5426,0;3.0614,-2.8425,0;-3.6455,2.0352,0;1.5704,-3.0006,0;3.6759,-1.4748,0;-2.5339,3.0414,0;-3.3364,.568,0;.6866,-1.783,0;2.7939,-.2558,0;-1.1024,2.5781,0;-1.9056,.1026,0;-.2944,-.4041,0;1.789,1.1056,0;

Duplicates ChEBI50461

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50461.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50461.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50461.sdf

Formula	C₁₆H₁₂O
MW	220.27
InChIKey	UQJDIUAEJBVXMV-UHFFFAOYNA-N
Entry_Date	2023-11-01
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	4.58
logP	4.6136
PSA	13.14
MR	69.58
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.75855
PM7_Total_Energy_ev	-2421.05483
PM7_Electronic_Energy_ev	-14935.43884
PM7_Dipole_Debye	0.5139
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.706
PM7_LUMO_Energy_ev	-0.501
PM7_COSMO_Area_square_ang	259.66
PM7_COSMO_Volue_cubic_ang	272.7
PM7_Electron_Affinity_ev	0.501
PM7_Ionization_Energy_ev	8.706
PM7_Energy_Gap_ev	8.205
PM7_Global_Hardness_ev	4.1025
PM7_Global_Softness_ev	0.2437538086532602
PM7_Chemical_Potential_ev	-4.6035
PM7_Electronigativity_ev	4.6035
PM7_Back_Donation_Energy_ev	-1.025625
PM7_Electrophilicity_ev	2.5828412248628885
OPENEYE_Name	2,4-diphenylfuran
SMILES	c1ccc(cc1)c2cc(oc2)c3ccccc3
Canonical_SMILES	c1ccc(cc1)c1occ(c1)c1ccccc1
InChI	1/C16H12O/c1-3-7-13(8-4-1)15-11-16(17-12-15)14-9-5-2-6-10-14/h1-12H
InChI_3D	1S/C16H12O/c1-3-7-13(8-4-1)15-11-16(17-12-15)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:(3,4)(5,6)(7,8)(9,10)/rA:29nCCCCCCCCCCCCCCCCOHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d7s8;d9s10;s11d12s13;d11s14;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;/rC:2.768,-2.4376,0;-3.1699,1.8809,0;1.7737,-2.5438,0;3.1785,-1.5257,0;-2.429,2.5525,0;-2.9645,.9022,0;1.1838,-1.7299,0;2.5887,-.7118,0;-1.4729,2.2423,0;-2.0083,.592,0;;1.3133,.9518,0;1.5883,-.8097,0;-1.2577,1.2604,0;1.0015,0,0;-.3065,.9518,0;.5008,1.5426,0;3.0614,-2.8425,0;-3.6455,2.0352,0;1.5704,-3.0006,0;3.6759,-1.4748,0;-2.5339,3.0414,0;-3.3364,.568,0;.6866,-1.783,0;2.7939,-.2558,0;-1.1024,2.5781,0;-1.9056,.1026,0;-.2944,-.4041,0;1.789,1.1056,0;
Duplicates	ChEBI50461
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50461.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50461.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50461.sdf