CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17097 (6137)

Formula C₁₂H₁₀

MW 154.21

InChIKey ZUOUZKKEUPVFJK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 1

Unbranched_Chain 0

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 4.49

logP 3.3536

PSA 0

MR 51.878

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.32587

PM7_Total_Energy_ev -1608.35494

PM7_Electronic_Energy_ev -8862.36265

PM7_Dipole_Debye 0.0015

PM7_Point_Group D2

PM7_HOMO_Energy_ev -9.242

PM7_LUMO_Energy_ev -0.219

PM7_COSMO_Area_square_ang 197.84

PM7_COSMO_Volue_cubic_ang 201.64

PM7_Electron_Affinity_ev 0.219

PM7_Ionization_Energy_ev 9.242

PM7_Energy_Gap_ev 9.023

PM7_Global_Hardness_ev 4.5115

PM7_Global_Softness_ev 0.2216557685913776

PM7_Chemical_Potential_ev -4.7305

PM7_Electronigativity_ev 4.7305

PM7_Back_Donation_Energy_ev -1.127875

PM7_Electrophilicity_ev 2.4800654161587055

OPENEYE_Name biphenyl

SMILES c1ccc(cc1)c2ccccc2

Canonical_SMILES c1ccc(cc1)c1ccccc1

InChI 1/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H

InChI_3D 1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/rA:22nCCCCCCCCCCCCHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10s11;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;/rC:;0,5.0208,0;-.8675,.4975,0;.8675,.4975,0;.8675,4.5233,0;-.8675,4.5233,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,3.5181,0;-.8675,3.5181,0;0,2.0104,0;0,3.0104,0;0,-.5,0;0,5.5208,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,4.7739,0;-1.3002,4.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,3.2694,0;-1.3012,3.2694,0;

Duplicates ChEBI17097

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17097.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17097.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17097.sdf

Formula	C₁₂H₁₀
MW	154.21
InChIKey	ZUOUZKKEUPVFJK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	1
Unbranched_Chain	0
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	4.49
logP	3.3536
PSA	0
MR	51.878
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.32587
PM7_Total_Energy_ev	-1608.35494
PM7_Electronic_Energy_ev	-8862.36265
PM7_Dipole_Debye	0.0015
PM7_Point_Group	D2
PM7_HOMO_Energy_ev	-9.242
PM7_LUMO_Energy_ev	-0.219
PM7_COSMO_Area_square_ang	197.84
PM7_COSMO_Volue_cubic_ang	201.64
PM7_Electron_Affinity_ev	0.219
PM7_Ionization_Energy_ev	9.242
PM7_Energy_Gap_ev	9.023
PM7_Global_Hardness_ev	4.5115
PM7_Global_Softness_ev	0.2216557685913776
PM7_Chemical_Potential_ev	-4.7305
PM7_Electronigativity_ev	4.7305
PM7_Back_Donation_Energy_ev	-1.127875
PM7_Electrophilicity_ev	2.4800654161587055
OPENEYE_Name	biphenyl
SMILES	c1ccc(cc1)c2ccccc2
Canonical_SMILES	c1ccc(cc1)c1ccccc1
InChI	1/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H
InChI_3D	1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/rA:22nCCCCCCCCCCCCHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10s11;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;/rC:;0,5.0208,0;-.8675,.4975,0;.8675,.4975,0;.8675,4.5233,0;-.8675,4.5233,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,3.5181,0;-.8675,3.5181,0;0,2.0104,0;0,3.0104,0;0,-.5,0;0,5.5208,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,4.7739,0;-1.3002,4.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,3.2694,0;-1.3012,3.2694,0;
Duplicates	ChEBI17097
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17097.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17097.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17097.sdf