CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39161 (12661)

Formula C₁₄H₁₁Cl₃

MW 285.6

InChIKey ZADGQTHIZZOKGE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 29

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 1

XLogP3 0

XLogP 5.39

logP 5.1887

PSA 0

MR 75.128

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.55128

PM7_Total_Energy_ev -2668.16503

PM7_Electronic_Energy_ev -17224.40758

PM7_Dipole_Debye 3.13804

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.791

PM7_LUMO_Energy_ev -0.786

PM7_COSMO_Area_square_ang 270.67

PM7_COSMO_Volue_cubic_ang 313.61

PM7_Electron_Affinity_ev 0.786

PM7_Ionization_Energy_ev 9.791

PM7_Energy_Gap_ev 9.005

PM7_Global_Hardness_ev 4.5025

PM7_Global_Softness_ev 0.2220988339811216

PM7_Chemical_Potential_ev -5.2885

PM7_Electronigativity_ev 5.2885

PM7_Back_Donation_Energy_ev -1.125625

PM7_Electrophilicity_ev 3.1058558856191003

OPENEYE_Name (2,2,2-trichloro-1-phenyl-ethyl)benzene

SMILES c1ccc(cc1)C(c2ccccc2)C(Cl)(Cl)Cl

Canonical_SMILES ClC(C(c1ccccc1)c1ccccc1)(Cl)Cl

InChI 1/C14H11Cl3/c15-14(16,17)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H

InChI_3D 1S/C14H11Cl3/c15-14(16,17)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(15,16,17)/rA:28nCCCCCCCCCCCCCCClClClHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11s12;s13;s14;s14;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;/rC:;0,7.5208,0;-.8675,.4975,0;.8675,.4975,0;.8675,7.0233,0;-.8675,7.0233,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,6.0181,0;-.8675,6.0181,0;0,2.0104,0;0,5.5104,0;0,3.7604,0;-1,3.7604,0;-1,2.7604,0;-1,4.7604,0;-2,3.7604,0;0,-.5,0;0,8.0208,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,7.2739,0;-1.3002,7.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,5.7694,0;-1.3012,5.7694,0;.5,3.7604,0;

Duplicates ChEBI39161

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39161.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39161.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39161.sdf

Formula	C₁₄H₁₁Cl₃
MW	285.6
InChIKey	ZADGQTHIZZOKGE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	29
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	1
XLogP3	0
XLogP	5.39
logP	5.1887
PSA	0
MR	75.128
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.55128
PM7_Total_Energy_ev	-2668.16503
PM7_Electronic_Energy_ev	-17224.40758
PM7_Dipole_Debye	3.13804
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.791
PM7_LUMO_Energy_ev	-0.786
PM7_COSMO_Area_square_ang	270.67
PM7_COSMO_Volue_cubic_ang	313.61
PM7_Electron_Affinity_ev	0.786
PM7_Ionization_Energy_ev	9.791
PM7_Energy_Gap_ev	9.005
PM7_Global_Hardness_ev	4.5025
PM7_Global_Softness_ev	0.2220988339811216
PM7_Chemical_Potential_ev	-5.2885
PM7_Electronigativity_ev	5.2885
PM7_Back_Donation_Energy_ev	-1.125625
PM7_Electrophilicity_ev	3.1058558856191003
OPENEYE_Name	(2,2,2-trichloro-1-phenyl-ethyl)benzene
SMILES	c1ccc(cc1)C(c2ccccc2)C(Cl)(Cl)Cl
Canonical_SMILES	ClC(C(c1ccccc1)c1ccccc1)(Cl)Cl
InChI	1/C14H11Cl3/c15-14(16,17)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H
InChI_3D	1S/C14H11Cl3/c15-14(16,17)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(15,16,17)/rA:28nCCCCCCCCCCCCCCClClClHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11s12;s13;s14;s14;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;/rC:;0,7.5208,0;-.8675,.4975,0;.8675,.4975,0;.8675,7.0233,0;-.8675,7.0233,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,6.0181,0;-.8675,6.0181,0;0,2.0104,0;0,5.5104,0;0,3.7604,0;-1,3.7604,0;-1,2.7604,0;-1,4.7604,0;-2,3.7604,0;0,-.5,0;0,8.0208,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,7.2739,0;-1.3002,7.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,5.7694,0;-1.3012,5.7694,0;.5,3.7604,0;
Duplicates	ChEBI39161
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39161.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39161.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39161.sdf