CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27841 (7868)

Formula C₁₄H₁₀Cl₄

MW 320.04

InChIKey AHJKRLASYNVKDZ-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 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 6.36

logP 5.929

PSA 0

MR 80.314

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.60051

PM7_Total_Energy_ev -2922.01768

PM7_Electronic_Energy_ev -18476.31227

PM7_Dipole_Debye 0.47843

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.853

PM7_LUMO_Energy_ev -0.757

PM7_COSMO_Area_square_ang 299.87

PM7_COSMO_Volue_cubic_ang 342.24

PM7_Electron_Affinity_ev 0.757

PM7_Ionization_Energy_ev 9.853

PM7_Energy_Gap_ev 9.096

PM7_Global_Hardness_ev 4.548

PM7_Global_Softness_ev 0.2198768689533861

PM7_Chemical_Potential_ev -5.305

PM7_Electronigativity_ev 5.305

PM7_Back_Donation_Energy_ev -1.137

PM7_Electrophilicity_ev 3.0940001099384347

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

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

Canonical_SMILES ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)Cl

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(15,16)(17,18)/rA:28nCCCCCCCCCCCCCCClClClClHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9s10;s13;s11;s12;s14;s14;s1;s2;s3;s4;s5;s6;s7;s8;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;0,-1.75,0;1,-1.75,0;0,3.0104,0;0,-6.5104,0;1,-2.75,0;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;-.5,-1.75,0;1,-1.25,0;

Duplicates ChEBI27841

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27841.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27841.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27841.sdf

Formula	C₁₄H₁₀Cl₄
MW	320.04
InChIKey	AHJKRLASYNVKDZ-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	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	6.36
logP	5.929
PSA	0
MR	80.314
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.60051
PM7_Total_Energy_ev	-2922.01768
PM7_Electronic_Energy_ev	-18476.31227
PM7_Dipole_Debye	0.47843
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.853
PM7_LUMO_Energy_ev	-0.757
PM7_COSMO_Area_square_ang	299.87
PM7_COSMO_Volue_cubic_ang	342.24
PM7_Electron_Affinity_ev	0.757
PM7_Ionization_Energy_ev	9.853
PM7_Energy_Gap_ev	9.096
PM7_Global_Hardness_ev	4.548
PM7_Global_Softness_ev	0.2198768689533861
PM7_Chemical_Potential_ev	-5.305
PM7_Electronigativity_ev	5.305
PM7_Back_Donation_Energy_ev	-1.137
PM7_Electrophilicity_ev	3.0940001099384347
OPENEYE_Name	1-chloro-4-[2,2-dichloro-1-(4-chlorophenyl)ethyl]benzene
SMILES	c1cc(ccc1C(c2ccc(cc2)Cl)C(Cl)Cl)Cl
Canonical_SMILES	ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)Cl
InChI	1/C14H10Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8,13-14H
InChI_3D	1S/C14H10Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8,13-14H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(15,16)(17,18)/rA:28nCCCCCCCCCCCCCCClClClClHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9s10;s13;s11;s12;s14;s14;s1;s2;s3;s4;s5;s6;s7;s8;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;0,-1.75,0;1,-1.75,0;0,3.0104,0;0,-6.5104,0;1,-2.75,0;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;-.5,-1.75,0;1,-1.25,0;
Duplicates	ChEBI27841
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27841.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27841.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27841.sdf