CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34062 (10640)

Formula C₁₀H₁₄

MW 134.22

InChIKey DSNHSQKRULAAEI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 2

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 3.83

logP 2.8114

PSA 0

MR 45.988

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.02912

PM7_Total_Energy_ev -1417.71754

PM7_Electronic_Energy_ev -7812.74773

PM7_Dipole_Debye 0.00148

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -9.138

PM7_LUMO_Energy_ev 0.394

PM7_COSMO_Area_square_ang 194.53

PM7_COSMO_Volue_cubic_ang 196.65

PM7_Electron_Affinity_ev -0.394

PM7_Ionization_Energy_ev 9.138

PM7_Energy_Gap_ev 9.532

PM7_Global_Hardness_ev 4.766

PM7_Global_Softness_ev 0.209819555182543

PM7_Chemical_Potential_ev -4.372

PM7_Electronigativity_ev 4.372

PM7_Back_Donation_Energy_ev -1.1915

PM7_Electrophilicity_ev 2.0052857742341588

OPENEYE_Name 1,4-diethylbenzene

SMILES c1cc(ccc1CC)CC

Canonical_SMILES CCc1ccc(cc1)CC

InChI 1/C10H14/c1-3-9-5-7-10(4-2)8-6-9/h5-8H,3-4H2,1-2H3

InChI_3D 1S/C10H14/c1-3-9-5-7-10(4-2)8-6-9/h5-8H,3-4H2,1-2H3

AuxInfo 1/0/N:7,8,9,10,1,3,2,4,5,6/E:(1,2)(3,4)(5,6,7,8)(9,10)/rA:24nCCCCCCCCCCHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;s5s7;s6s8;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;0,-2,0;-1,3.0104,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.3012,1.7514,0;.5,-2,0;-.5,-2,0;0,-2.5,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;-.5,-1,0;.5,-1,0;0,3.5104,0;.5,3.0104,0;

Duplicates ChEBI34062

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34062.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34062.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34062.sdf

Formula	C₁₀H₁₄
MW	134.22
InChIKey	DSNHSQKRULAAEI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	2
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	3.83
logP	2.8114
PSA	0
MR	45.988
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.02912
PM7_Total_Energy_ev	-1417.71754
PM7_Electronic_Energy_ev	-7812.74773
PM7_Dipole_Debye	0.00148
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-9.138
PM7_LUMO_Energy_ev	0.394
PM7_COSMO_Area_square_ang	194.53
PM7_COSMO_Volue_cubic_ang	196.65
PM7_Electron_Affinity_ev	-0.394
PM7_Ionization_Energy_ev	9.138
PM7_Energy_Gap_ev	9.532
PM7_Global_Hardness_ev	4.766
PM7_Global_Softness_ev	0.209819555182543
PM7_Chemical_Potential_ev	-4.372
PM7_Electronigativity_ev	4.372
PM7_Back_Donation_Energy_ev	-1.1915
PM7_Electrophilicity_ev	2.0052857742341588
OPENEYE_Name	1,4-diethylbenzene
SMILES	c1cc(ccc1CC)CC
Canonical_SMILES	CCc1ccc(cc1)CC
InChI	1/C10H14/c1-3-9-5-7-10(4-2)8-6-9/h5-8H,3-4H2,1-2H3
InChI_3D	1S/C10H14/c1-3-9-5-7-10(4-2)8-6-9/h5-8H,3-4H2,1-2H3
AuxInfo	1/0/N:7,8,9,10,1,3,2,4,5,6/E:(1,2)(3,4)(5,6,7,8)(9,10)/rA:24nCCCCCCCCCCHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;s5s7;s6s8;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;0,-2,0;-1,3.0104,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.3012,1.7514,0;.5,-2,0;-.5,-2,0;0,-2.5,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;-.5,-1,0;.5,-1,0;0,3.5104,0;.5,3.0104,0;
Duplicates	ChEBI34062
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34062.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34062.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34062.sdf