CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34255_s0 (10809)

Formula C₁₄H₁₀Cl₄

MW 320.04

InChIKey SMFZKOLFXRQOIX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

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 6.36

logP 5.929

PSA 0

MR 80.314

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.41412

PM7_Total_Energy_ev -2922.01711

PM7_Electronic_Energy_ev -18586.39533

PM7_Dipole_Debye 2.17676

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.894

PM7_LUMO_Energy_ev -0.729

PM7_COSMO_Area_square_ang 299.4

PM7_COSMO_Volue_cubic_ang 341.02

PM7_Electron_Affinity_ev 0.729

PM7_Ionization_Energy_ev 9.894

PM7_Energy_Gap_ev 9.165

PM7_Global_Hardness_ev 4.5825

PM7_Global_Softness_ev 0.2182214948172395

PM7_Chemical_Potential_ev -5.3115

PM7_Electronigativity_ev 5.3115

PM7_Back_Donation_Energy_ev -1.145625

PM7_Electrophilicity_ev 3.078235924713584

OPENEYE_Name 1-chloro-3-[(1~{S})-2,2-dichloro-1-(4-chlorophenyl)ethyl]benzene

SMILES c1cc(cc(c1)Cl)C(c2ccc(cc2)Cl)C(Cl)Cl

Canonical_SMILES Clc1ccc(cc1)[C@@H](c1cccc(c1)Cl)C(Cl)Cl

InChI 1/C14H10Cl4/c15-11-6-4-9(5-7-11)13(14(17)18)10-2-1-3-12(16)8-10/h1-8,13-14H

InChI_3D 1S/C14H10Cl4/c15-11-6-4-9(5-7-11)13(14(17)18)10-2-1-3-12(16)8-10/h1-8,13-14H/t13-/m0/s1

AuxInfo 1/0/N:1,2,5,3,4,6,7,8,9,10,11,12,13,14,15,16,17,18/E:(4,5)(6,7)(17,18)/rA:28cCCCCCCCCCCCCCCClClClClHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s3d4;s2d8;s6d7;d5s8;s9s10;s13;s11;s12;s14;s14;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;/rC:-.8675,.4975,0;;4.7614,-.7556,0;3.8917,-2.2569,0;-.8675,1.5027,0;5.6312,-1.2595,0;4.7615,-2.7608,0;.8675,1.5027,0;3.896,-1.2569,0;.8675,.4975,0;5.6356,-2.2646,0;0,2.0104,0;2.3818,-.3797,0;1.8805,-1.245,0;6.5009,-2.7659,0;0,3.0104,0;1.0152,-.7437,0;1.3793,-2.1103,0;-1.3001,.2469,0;0,-.5,0;4.7614,-.2556,0;3.458,-2.5057,0;-1.3012,1.7514,0;6.0638,-1.0088,0;4.7593,-3.2608,0;1.3012,1.7514,0;2.6324,.053,0;2.3132,-1.4956,0;

Duplicates ChEBI34255_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34255_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34255_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34255_s0.sdf

Formula	C₁₄H₁₀Cl₄
MW	320.04
InChIKey	SMFZKOLFXRQOIX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
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	6.36
logP	5.929
PSA	0
MR	80.314
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.41412
PM7_Total_Energy_ev	-2922.01711
PM7_Electronic_Energy_ev	-18586.39533
PM7_Dipole_Debye	2.17676
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.894
PM7_LUMO_Energy_ev	-0.729
PM7_COSMO_Area_square_ang	299.4
PM7_COSMO_Volue_cubic_ang	341.02
PM7_Electron_Affinity_ev	0.729
PM7_Ionization_Energy_ev	9.894
PM7_Energy_Gap_ev	9.165
PM7_Global_Hardness_ev	4.5825
PM7_Global_Softness_ev	0.2182214948172395
PM7_Chemical_Potential_ev	-5.3115
PM7_Electronigativity_ev	5.3115
PM7_Back_Donation_Energy_ev	-1.145625
PM7_Electrophilicity_ev	3.078235924713584
OPENEYE_Name	1-chloro-3-[(1~{S})-2,2-dichloro-1-(4-chlorophenyl)ethyl]benzene
SMILES	c1cc(cc(c1)Cl)C(c2ccc(cc2)Cl)C(Cl)Cl
Canonical_SMILES	Clc1ccc(cc1)[C@@H](c1cccc(c1)Cl)C(Cl)Cl
InChI	1/C14H10Cl4/c15-11-6-4-9(5-7-11)13(14(17)18)10-2-1-3-12(16)8-10/h1-8,13-14H
InChI_3D	1S/C14H10Cl4/c15-11-6-4-9(5-7-11)13(14(17)18)10-2-1-3-12(16)8-10/h1-8,13-14H/t13-/m0/s1
AuxInfo	1/0/N:1,2,5,3,4,6,7,8,9,10,11,12,13,14,15,16,17,18/E:(4,5)(6,7)(17,18)/rA:28cCCCCCCCCCCCCCCClClClClHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s3d4;s2d8;s6d7;d5s8;s9s10;s13;s11;s12;s14;s14;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;/rC:-.8675,.4975,0;;4.7614,-.7556,0;3.8917,-2.2569,0;-.8675,1.5027,0;5.6312,-1.2595,0;4.7615,-2.7608,0;.8675,1.5027,0;3.896,-1.2569,0;.8675,.4975,0;5.6356,-2.2646,0;0,2.0104,0;2.3818,-.3797,0;1.8805,-1.245,0;6.5009,-2.7659,0;0,3.0104,0;1.0152,-.7437,0;1.3793,-2.1103,0;-1.3001,.2469,0;0,-.5,0;4.7614,-.2556,0;3.458,-2.5057,0;-1.3012,1.7514,0;6.0638,-1.0088,0;4.7593,-3.2608,0;1.3012,1.7514,0;2.6324,.053,0;2.3132,-1.4956,0;
Duplicates	ChEBI34255_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34255_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34255_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34255_s0.sdf