CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34325_s0 (10862)

Formula C₁₆H₁₆O

MW 224.3

InChIKey BQRJKBFGRQFFMF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 2

Unbranched_Chain 0

Chiral_Centers 2

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.22

logP 3.5842

PSA 9.23

MR 69.287

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.71798

PM7_Total_Energy_ev -2475.82781

PM7_Electronic_Energy_ev -16854.41266

PM7_Dipole_Debye 1.61191

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.504

PM7_LUMO_Energy_ev 0.069

PM7_COSMO_Area_square_ang 256.81

PM7_COSMO_Volue_cubic_ang 288.84

PM7_Electron_Affinity_ev -0.069

PM7_Ionization_Energy_ev 9.504

PM7_Energy_Gap_ev 9.573

PM7_Global_Hardness_ev 4.7865

PM7_Global_Softness_ev 0.20892092343048158

PM7_Chemical_Potential_ev -4.7175

PM7_Electronigativity_ev 4.7175

PM7_Back_Donation_Energy_ev -1.196625

PM7_Electrophilicity_ev 2.324747336258226

OPENEYE_Name (3~{S},4~{S})-3,4-diphenyltetrahydrofuran

SMILES c1ccc(cc1)C2COCC2c3ccccc3

Canonical_SMILES O1C[C@@H]([C@H](C1)c1ccccc1)c1ccccc1

InChI 1/C16H16O/c1-3-7-13(8-4-1)15-11-17-12-16(15)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2

InChI_3D 1S/C16H16O/c1-3-7-13(8-4-1)15-11-17-12-16(15)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2/t15-,16-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,13,14,11,12,15,16,17/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)/rA:33cCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s11s13;s12s14s15;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s16;/rC:-3.6796,-.7754,0;4.6785,-.7877,0;-3.3717,.176,0;-3.0139,-1.5217,0;4.0103,-1.5318,0;4.3737,.1647,0;-2.3881,.3833,0;-2.0303,-1.3144,0;3.0274,-1.3212,0;3.3908,.3753,0;-1.7124,-.3609,0;2.7127,-.3666,0;-.3065,.9518,0;1.3133,.9518,0;;1.0015,0,0;.5008,1.5426,0;-4.1688,-.8785,0;5.1674,-.8925,0;-3.7061,.5477,0;-3.1699,-1.9967,0;4.1647,-2.0073,0;4.7094,.5353,0;-2.2341,.859,0;-1.6975,-1.6875,0;2.6933,-1.6932,0;3.2385,.8515,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.0518,-.4973,0;.9488,-.4972,0;

Duplicates ChEBI34325_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34325_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34325_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34325_s0.sdf

Formula	C₁₆H₁₆O
MW	224.3
InChIKey	BQRJKBFGRQFFMF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	2
Unbranched_Chain	0
Chiral_Centers	2
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.22
logP	3.5842
PSA	9.23
MR	69.287
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.71798
PM7_Total_Energy_ev	-2475.82781
PM7_Electronic_Energy_ev	-16854.41266
PM7_Dipole_Debye	1.61191
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.504
PM7_LUMO_Energy_ev	0.069
PM7_COSMO_Area_square_ang	256.81
PM7_COSMO_Volue_cubic_ang	288.84
PM7_Electron_Affinity_ev	-0.069
PM7_Ionization_Energy_ev	9.504
PM7_Energy_Gap_ev	9.573
PM7_Global_Hardness_ev	4.7865
PM7_Global_Softness_ev	0.20892092343048158
PM7_Chemical_Potential_ev	-4.7175
PM7_Electronigativity_ev	4.7175
PM7_Back_Donation_Energy_ev	-1.196625
PM7_Electrophilicity_ev	2.324747336258226
OPENEYE_Name	(3~{S},4~{S})-3,4-diphenyltetrahydrofuran
SMILES	c1ccc(cc1)C2COCC2c3ccccc3
Canonical_SMILES	O1C[C@@H]([C@H](C1)c1ccccc1)c1ccccc1
InChI	1/C16H16O/c1-3-7-13(8-4-1)15-11-17-12-16(15)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2
InChI_3D	1S/C16H16O/c1-3-7-13(8-4-1)15-11-17-12-16(15)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2/t15-,16-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,13,14,11,12,15,16,17/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)/rA:33cCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s11s13;s12s14s15;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s16;/rC:-3.6796,-.7754,0;4.6785,-.7877,0;-3.3717,.176,0;-3.0139,-1.5217,0;4.0103,-1.5318,0;4.3737,.1647,0;-2.3881,.3833,0;-2.0303,-1.3144,0;3.0274,-1.3212,0;3.3908,.3753,0;-1.7124,-.3609,0;2.7127,-.3666,0;-.3065,.9518,0;1.3133,.9518,0;;1.0015,0,0;.5008,1.5426,0;-4.1688,-.8785,0;5.1674,-.8925,0;-3.7061,.5477,0;-3.1699,-1.9967,0;4.1647,-2.0073,0;4.7094,.5353,0;-2.2341,.859,0;-1.6975,-1.6875,0;2.6933,-1.6932,0;3.2385,.8515,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.0518,-.4973,0;.9488,-.4972,0;
Duplicates	ChEBI34325_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34325_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34325_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34325_s0.sdf