CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34047 (10632)

Formula C₁₄H₁₄

MW 182.26

InChIKey QWUWMCYKGHVNAV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 0

XLogP3 0

XLogP 4.78

logP 3.4718

PSA 0

MR 60.702

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.20287

PM7_Total_Energy_ev -1908.31997

PM7_Electronic_Energy_ev -11489.59718

PM7_Dipole_Debye 0.00191

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -9.409

PM7_LUMO_Energy_ev 0.172

PM7_COSMO_Area_square_ang 237.35

PM7_COSMO_Volue_cubic_ang 250.83

PM7_Electron_Affinity_ev -0.172

PM7_Ionization_Energy_ev 9.409

PM7_Energy_Gap_ev 9.581

PM7_Global_Hardness_ev 4.7905

PM7_Global_Softness_ev 0.20874647740319383

PM7_Chemical_Potential_ev -4.6185

PM7_Electronigativity_ev 4.6185

PM7_Back_Donation_Energy_ev -1.197625

PM7_Electrophilicity_ev 2.226337777893748

OPENEYE_Name 2-phenylethylbenzene

SMILES c1ccc(cc1)CCc2ccccc2

Canonical_SMILES c1ccc(cc1)CCc1ccccc1

InChI 1/C14H14/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-10H,11-12H2

InChI_3D 1S/C14H14/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-10H,11-12H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,13,14,11,12/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)/rA:28nCCCCCCCCCCCCCCHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;/rC:;0,7.0208,0;-.8675,.4975,0;.8675,.4975,0;.8675,6.5233,0;-.8675,6.5233,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,5.5181,0;-.8675,5.5181,0;0,2.0104,0;0,5.0104,0;0,3.0104,0;0,4.0104,0;0,-.5,0;0,7.5208,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,6.7739,0;-1.3002,6.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,5.2694,0;-1.3012,5.2694,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;

Duplicates ChEBI34047

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34047.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34047.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34047.sdf

Formula	C₁₄H₁₄
MW	182.26
InChIKey	QWUWMCYKGHVNAV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	0
XLogP3	0
XLogP	4.78
logP	3.4718
PSA	0
MR	60.702
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.20287
PM7_Total_Energy_ev	-1908.31997
PM7_Electronic_Energy_ev	-11489.59718
PM7_Dipole_Debye	0.00191
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-9.409
PM7_LUMO_Energy_ev	0.172
PM7_COSMO_Area_square_ang	237.35
PM7_COSMO_Volue_cubic_ang	250.83
PM7_Electron_Affinity_ev	-0.172
PM7_Ionization_Energy_ev	9.409
PM7_Energy_Gap_ev	9.581
PM7_Global_Hardness_ev	4.7905
PM7_Global_Softness_ev	0.20874647740319383
PM7_Chemical_Potential_ev	-4.6185
PM7_Electronigativity_ev	4.6185
PM7_Back_Donation_Energy_ev	-1.197625
PM7_Electrophilicity_ev	2.226337777893748
OPENEYE_Name	2-phenylethylbenzene
SMILES	c1ccc(cc1)CCc2ccccc2
Canonical_SMILES	c1ccc(cc1)CCc1ccccc1
InChI	1/C14H14/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-10H,11-12H2
InChI_3D	1S/C14H14/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-10H,11-12H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,13,14,11,12/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)/rA:28nCCCCCCCCCCCCCCHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;/rC:;0,7.0208,0;-.8675,.4975,0;.8675,.4975,0;.8675,6.5233,0;-.8675,6.5233,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,5.5181,0;-.8675,5.5181,0;0,2.0104,0;0,5.0104,0;0,3.0104,0;0,4.0104,0;0,-.5,0;0,7.5208,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,6.7739,0;-1.3002,6.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,5.2694,0;-1.3012,5.2694,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;
Duplicates	ChEBI34047
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34047.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34047.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34047.sdf