CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195309 (108443)

Formula C₁₆H₁₈O₂

MW 242.32

InChIKey PBHUJCQHJCTMDJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.7

logP 3.489

PSA 18.46

MR 73.686

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.97219

PM7_Total_Energy_ev -2798.21361

PM7_Electronic_Energy_ev -18276.70388

PM7_Dipole_Debye 2.95736

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.768

PM7_LUMO_Energy_ev 0.215

PM7_COSMO_Area_square_ang 296.16

PM7_COSMO_Volue_cubic_ang 317.26

PM7_Electron_Affinity_ev -0.215

PM7_Ionization_Energy_ev 8.768

PM7_Energy_Gap_ev 8.983

PM7_Global_Hardness_ev 4.4915

PM7_Global_Softness_ev 0.22264276967605476

PM7_Chemical_Potential_ev -4.2765

PM7_Electronigativity_ev 4.2765

PM7_Back_Donation_Energy_ev -1.122875

PM7_Electrophilicity_ev 2.035895831014138

OPENEYE_Name 1,3-dimethoxy-5-(2-phenylethyl)benzene

SMILES c1ccc(cc1)CCc2cc(cc(c2)OC)OC

Canonical_SMILES COc1cc(CCc2ccccc2)cc(c1)OC

InChI 1/C16H18O2/c1-17-15-10-14(11-16(12-15)18-2)9-8-13-6-4-3-5-7-13/h3-7,10-12H,8-9H2,1-2H3

InChI_3D 1S/C16H18O2/c1-17-15-10-14(11-16(12-15)18-2)9-8-13-6-4-3-5-7-13/h3-7,10-12H,8-9H2,1-2H3

AuxInfo 1/0/N:13,14,1,2,3,4,5,15,16,6,7,8,9,10,11,12,17,18/E:(1,2)(4,5)(6,7)(10,11)(15,16)(17,18)/rA:36nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s7;s6d8;d7s8;;;s9;s10s15;s11s13;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8653,5.5117,0;.8698,5.5143,0;.0001,7.0156,0;0,2.0104,0;0,5.0104,0;-.8697,6.5117,0;.8743,6.5194,0;-1.7401,8.0092,0;2.6063,6.5219,0;0,3.0104,0;0,4.0104,0;-1.7372,7.0092,0;1.7396,7.0207,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.298,5.261,0;1.3024,5.2636,0;-.0021,7.5156,0;-1.2401,8.0106,0;-2.2401,8.0077,0;-1.7415,8.5092,0;2.3569,6.0885,0;2.8557,6.9553,0;3.0397,6.2725,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;

Duplicates ChEBI195309

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195309.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195309.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195309.sdf

Formula	C₁₆H₁₈O₂
MW	242.32
InChIKey	PBHUJCQHJCTMDJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.7
logP	3.489
PSA	18.46
MR	73.686
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.97219
PM7_Total_Energy_ev	-2798.21361
PM7_Electronic_Energy_ev	-18276.70388
PM7_Dipole_Debye	2.95736
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.768
PM7_LUMO_Energy_ev	0.215
PM7_COSMO_Area_square_ang	296.16
PM7_COSMO_Volue_cubic_ang	317.26
PM7_Electron_Affinity_ev	-0.215
PM7_Ionization_Energy_ev	8.768
PM7_Energy_Gap_ev	8.983
PM7_Global_Hardness_ev	4.4915
PM7_Global_Softness_ev	0.22264276967605476
PM7_Chemical_Potential_ev	-4.2765
PM7_Electronigativity_ev	4.2765
PM7_Back_Donation_Energy_ev	-1.122875
PM7_Electrophilicity_ev	2.035895831014138
OPENEYE_Name	1,3-dimethoxy-5-(2-phenylethyl)benzene
SMILES	c1ccc(cc1)CCc2cc(cc(c2)OC)OC
Canonical_SMILES	COc1cc(CCc2ccccc2)cc(c1)OC
InChI	1/C16H18O2/c1-17-15-10-14(11-16(12-15)18-2)9-8-13-6-4-3-5-7-13/h3-7,10-12H,8-9H2,1-2H3
InChI_3D	1S/C16H18O2/c1-17-15-10-14(11-16(12-15)18-2)9-8-13-6-4-3-5-7-13/h3-7,10-12H,8-9H2,1-2H3
AuxInfo	1/0/N:13,14,1,2,3,4,5,15,16,6,7,8,9,10,11,12,17,18/E:(1,2)(4,5)(6,7)(10,11)(15,16)(17,18)/rA:36nCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s7;s6d8;d7s8;;;s9;s10s15;s11s13;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8653,5.5117,0;.8698,5.5143,0;.0001,7.0156,0;0,2.0104,0;0,5.0104,0;-.8697,6.5117,0;.8743,6.5194,0;-1.7401,8.0092,0;2.6063,6.5219,0;0,3.0104,0;0,4.0104,0;-1.7372,7.0092,0;1.7396,7.0207,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.298,5.261,0;1.3024,5.2636,0;-.0021,7.5156,0;-1.2401,8.0106,0;-2.2401,8.0077,0;-1.7415,8.5092,0;2.3569,6.0885,0;2.8557,6.9553,0;3.0397,6.2725,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;
Duplicates	ChEBI195309
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195309.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195309.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195309.sdf