CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34070 (10645)

Formula C₁₅H₁₆O

MW 212.29

InChIKey AFPZIAQJQAQDAQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 4

Unbranched_Chain 2

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 3.85

logP 3.4804

PSA 9.23

MR 67.194

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.26286

PM7_Total_Energy_ev -2353.22418

PM7_Electronic_Energy_ev -14609.63964

PM7_Dipole_Debye 1.51931

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.824

PM7_LUMO_Energy_ev 0.164

PM7_COSMO_Area_square_ang 266.42

PM7_COSMO_Volue_cubic_ang 283.09

PM7_Electron_Affinity_ev -0.164

PM7_Ionization_Energy_ev 8.824

PM7_Energy_Gap_ev 8.988

PM7_Global_Hardness_ev 4.494

PM7_Global_Softness_ev 0.22251891410769917

PM7_Chemical_Potential_ev -4.33

PM7_Electronigativity_ev 4.33

PM7_Back_Donation_Energy_ev -1.1235

PM7_Electrophilicity_ev 2.0859924343569203

OPENEYE_Name 1-methoxy-4-(2-phenylethyl)benzene

SMILES c1ccc(cc1)CCc2ccc(cc2)OC

Canonical_SMILES COc1ccc(cc1)CCc1ccccc1

InChI 1/C15H16O/c1-16-15-11-9-14(10-12-15)8-7-13-5-3-2-4-6-13/h2-6,9-12H,7-8H2,1H3

InChI_3D 1S/C15H16O/c1-16-15-11-9-14(10-12-15)8-7-13-5-3-2-4-6-13/h2-6,9-12H,7-8H2,1H3

AuxInfo 1/0/N:13,1,2,3,4,5,14,15,6,7,8,9,10,11,12,16/E:(3,4)(5,6)(9,10)(11,12)/rA:32nCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;s10;s11s14;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s15;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,5.5079,0;.8675,5.5079,0;-.8675,6.5131,0;.8675,6.5131,0;0,2.0104,0;0,5.0104,0;0,7.0208,0;-.866,8.5208,0;0,3.0104,0;0,4.0104,0;0,8.0208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,5.2573,0;1.3001,5.2573,0;-1.3012,6.7618,0;1.3012,6.7618,0;-1.116,8.0878,0;-.616,8.9538,0;-1.299,8.7708,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;

Duplicates ChEBI34070

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34070.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34070.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34070.sdf

Formula	C₁₅H₁₆O
MW	212.29
InChIKey	AFPZIAQJQAQDAQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	4
Unbranched_Chain	2
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	3.85
logP	3.4804
PSA	9.23
MR	67.194
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.26286
PM7_Total_Energy_ev	-2353.22418
PM7_Electronic_Energy_ev	-14609.63964
PM7_Dipole_Debye	1.51931
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.824
PM7_LUMO_Energy_ev	0.164
PM7_COSMO_Area_square_ang	266.42
PM7_COSMO_Volue_cubic_ang	283.09
PM7_Electron_Affinity_ev	-0.164
PM7_Ionization_Energy_ev	8.824
PM7_Energy_Gap_ev	8.988
PM7_Global_Hardness_ev	4.494
PM7_Global_Softness_ev	0.22251891410769917
PM7_Chemical_Potential_ev	-4.33
PM7_Electronigativity_ev	4.33
PM7_Back_Donation_Energy_ev	-1.1235
PM7_Electrophilicity_ev	2.0859924343569203
OPENEYE_Name	1-methoxy-4-(2-phenylethyl)benzene
SMILES	c1ccc(cc1)CCc2ccc(cc2)OC
Canonical_SMILES	COc1ccc(cc1)CCc1ccccc1
InChI	1/C15H16O/c1-16-15-11-9-14(10-12-15)8-7-13-5-3-2-4-6-13/h2-6,9-12H,7-8H2,1H3
InChI_3D	1S/C15H16O/c1-16-15-11-9-14(10-12-15)8-7-13-5-3-2-4-6-13/h2-6,9-12H,7-8H2,1H3
AuxInfo	1/0/N:13,1,2,3,4,5,14,15,6,7,8,9,10,11,12,16/E:(3,4)(5,6)(9,10)(11,12)/rA:32nCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;s10;s11s14;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s15;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,5.5079,0;.8675,5.5079,0;-.8675,6.5131,0;.8675,6.5131,0;0,2.0104,0;0,5.0104,0;0,7.0208,0;-.866,8.5208,0;0,3.0104,0;0,4.0104,0;0,8.0208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,5.2573,0;1.3001,5.2573,0;-1.3012,6.7618,0;1.3012,6.7618,0;-1.116,8.0878,0;-.616,8.9538,0;-1.299,8.7708,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;
Duplicates	ChEBI34070
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34070.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34070.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34070.sdf