CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38884 (12533)

Formula C₁₃H₁₂

MW 168.24

InChIKey CZZYITDELCSZES-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 2

Unbranched_Chain 1

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 4.64

logP 3.2774

PSA 0

MR 55.895

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.25527

PM7_Total_Energy_ev -1758.30577

PM7_Electronic_Energy_ev -10280.57954

PM7_Dipole_Debye 0.31503

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -9.447

PM7_LUMO_Energy_ev 0.173

PM7_COSMO_Area_square_ang 216.46

PM7_COSMO_Volue_cubic_ang 227.41

PM7_Electron_Affinity_ev -0.173

PM7_Ionization_Energy_ev 9.447

PM7_Energy_Gap_ev 9.62

PM7_Global_Hardness_ev 4.81

PM7_Global_Softness_ev 0.2079002079002079

PM7_Chemical_Potential_ev -4.637

PM7_Electronigativity_ev 4.637

PM7_Back_Donation_Energy_ev -1.2025

PM7_Electrophilicity_ev 2.2351111226611224

OPENEYE_Name benzylbenzene

SMILES c1ccc(cc1)Cc2ccccc2

Canonical_SMILES c1ccc(cc1)Cc1ccccc1

InChI 1/C13H12/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h1-10H,11H2

InChI_3D 1S/C13H12/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h1-10H,11H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,13,11,12/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)/rA:25nCCCCCCCCCCCCCHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;/rC:;0,6.0208,0;-.8675,.4975,0;.8675,.4975,0;.8675,5.5233,0;-.8675,5.5233,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,4.5181,0;-.8675,4.5181,0;0,2.0104,0;0,4.0104,0;0,3.0104,0;0,-.5,0;0,6.5208,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,5.7739,0;-1.3002,5.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,4.2694,0;-1.3012,4.2694,0;-.5,3.0104,0;.5,3.0104,0;

Duplicates ChEBI38884

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38884.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38884.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38884.sdf

Formula	C₁₃H₁₂
MW	168.24
InChIKey	CZZYITDELCSZES-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	2
Unbranched_Chain	1
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	4.64
logP	3.2774
PSA	0
MR	55.895
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.25527
PM7_Total_Energy_ev	-1758.30577
PM7_Electronic_Energy_ev	-10280.57954
PM7_Dipole_Debye	0.31503
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-9.447
PM7_LUMO_Energy_ev	0.173
PM7_COSMO_Area_square_ang	216.46
PM7_COSMO_Volue_cubic_ang	227.41
PM7_Electron_Affinity_ev	-0.173
PM7_Ionization_Energy_ev	9.447
PM7_Energy_Gap_ev	9.62
PM7_Global_Hardness_ev	4.81
PM7_Global_Softness_ev	0.2079002079002079
PM7_Chemical_Potential_ev	-4.637
PM7_Electronigativity_ev	4.637
PM7_Back_Donation_Energy_ev	-1.2025
PM7_Electrophilicity_ev	2.2351111226611224
OPENEYE_Name	benzylbenzene
SMILES	c1ccc(cc1)Cc2ccccc2
Canonical_SMILES	c1ccc(cc1)Cc1ccccc1
InChI	1/C13H12/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h1-10H,11H2
InChI_3D	1S/C13H12/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h1-10H,11H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,13,11,12/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)/rA:25nCCCCCCCCCCCCCHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;/rC:;0,6.0208,0;-.8675,.4975,0;.8675,.4975,0;.8675,5.5233,0;-.8675,5.5233,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,4.5181,0;-.8675,4.5181,0;0,2.0104,0;0,4.0104,0;0,3.0104,0;0,-.5,0;0,6.5208,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,5.7739,0;-1.3002,5.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,4.2694,0;-1.3012,4.2694,0;-.5,3.0104,0;.5,3.0104,0;
Duplicates	ChEBI38884
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38884.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38884.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38884.sdf