CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28555 (8276)

Formula C₁₄H₁₁Cl₃

MW 285.6

InChIKey CHBOSHOWERDCMH-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 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 1

XLogP3 0

XLogP 5.67

logP 5.3641

PSA 0

MR 75.518

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.48747

PM7_Total_Energy_ev -2668.68065

PM7_Electronic_Energy_ev -16583.15691

PM7_Dipole_Debye 1.71698

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.735

PM7_LUMO_Energy_ev -0.606

PM7_COSMO_Area_square_ang 285.64

PM7_COSMO_Volue_cubic_ang 317.18

PM7_Electron_Affinity_ev 0.606

PM7_Ionization_Energy_ev 9.735

PM7_Energy_Gap_ev 9.129

PM7_Global_Hardness_ev 4.5645

PM7_Global_Softness_ev 0.21908204622631175

PM7_Chemical_Potential_ev -5.1705

PM7_Electronigativity_ev 5.1705

PM7_Back_Donation_Energy_ev -1.141125

PM7_Electrophilicity_ev 2.928477407163983

OPENEYE_Name 1-chloro-4-[2-chloro-1-(4-chlorophenyl)ethyl]benzene

SMILES c1cc(ccc1C(c2ccc(cc2)Cl)CCl)Cl

Canonical_SMILES ClCC(c1ccc(cc1)Cl)c1ccc(cc1)Cl

InChI 1/C14H11Cl3/c15-9-14(10-1-5-12(16)6-2-10)11-3-7-13(17)8-4-11/h1-8,14H,9H2

InChI_3D 1S/C14H11Cl3/c15-9-14(10-1-5-12(16)6-2-10)11-3-7-13(17)8-4-11/h1-8,14H,9H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,13,9,10,11,12,14,17,15,16/E:(1,2,3,4)(5,6,7,8)(10,11)(12,13)(16,17)/rA:28nCCCCCCCCCCCCCCClClClHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;s9s10s13;s11;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-3.9975,0;-.8675,-3.9975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-5.0027,0;-.8675,-5.0027,0;;0,-3.5,0;0,2.0104,0;0,-5.5104,0;1,-1.75,0;0,-1.75,0;0,3.0104,0;0,-6.5104,0;2,-1.75,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-3.7469,0;-1.3001,-3.7469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-5.2514,0;-1.3012,-5.2514,0;1,-2.25,0;1,-1.25,0;-.5,-1.75,0;

Duplicates ChEBI28555

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28555.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28555.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28555.sdf

Formula	C₁₄H₁₁Cl₃
MW	285.6
InChIKey	CHBOSHOWERDCMH-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	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	1
XLogP3	0
XLogP	5.67
logP	5.3641
PSA	0
MR	75.518
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.48747
PM7_Total_Energy_ev	-2668.68065
PM7_Electronic_Energy_ev	-16583.15691
PM7_Dipole_Debye	1.71698
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.735
PM7_LUMO_Energy_ev	-0.606
PM7_COSMO_Area_square_ang	285.64
PM7_COSMO_Volue_cubic_ang	317.18
PM7_Electron_Affinity_ev	0.606
PM7_Ionization_Energy_ev	9.735
PM7_Energy_Gap_ev	9.129
PM7_Global_Hardness_ev	4.5645
PM7_Global_Softness_ev	0.21908204622631175
PM7_Chemical_Potential_ev	-5.1705
PM7_Electronigativity_ev	5.1705
PM7_Back_Donation_Energy_ev	-1.141125
PM7_Electrophilicity_ev	2.928477407163983
OPENEYE_Name	1-chloro-4-[2-chloro-1-(4-chlorophenyl)ethyl]benzene
SMILES	c1cc(ccc1C(c2ccc(cc2)Cl)CCl)Cl
Canonical_SMILES	ClCC(c1ccc(cc1)Cl)c1ccc(cc1)Cl
InChI	1/C14H11Cl3/c15-9-14(10-1-5-12(16)6-2-10)11-3-7-13(17)8-4-11/h1-8,14H,9H2
InChI_3D	1S/C14H11Cl3/c15-9-14(10-1-5-12(16)6-2-10)11-3-7-13(17)8-4-11/h1-8,14H,9H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,13,9,10,11,12,14,17,15,16/E:(1,2,3,4)(5,6,7,8)(10,11)(12,13)(16,17)/rA:28nCCCCCCCCCCCCCCClClClHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;s9s10s13;s11;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-3.9975,0;-.8675,-3.9975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-5.0027,0;-.8675,-5.0027,0;;0,-3.5,0;0,2.0104,0;0,-5.5104,0;1,-1.75,0;0,-1.75,0;0,3.0104,0;0,-6.5104,0;2,-1.75,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-3.7469,0;-1.3001,-3.7469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-5.2514,0;-1.3012,-5.2514,0;1,-2.25,0;1,-1.25,0;-.5,-1.75,0;
Duplicates	ChEBI28555
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28555.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28555.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28555.sdf