CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16598 (5757)

Formula C₁₄H₈Cl₄

MW 318.03

InChIKey UCNVFOCBFJOQAL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 27

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 6.94

logP 6.1879

PSA 0

MR 80.632

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.04742

PM7_Total_Energy_ev -2894.48758

PM7_Electronic_Energy_ev -17746.72831

PM7_Dipole_Debye 0.10422

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -9.913

PM7_LUMO_Energy_ev -0.736

PM7_COSMO_Area_square_ang 296.38

PM7_COSMO_Volue_cubic_ang 334.78

PM7_Electron_Affinity_ev 0.736

PM7_Ionization_Energy_ev 9.913

PM7_Energy_Gap_ev 9.177

PM7_Global_Hardness_ev 4.5885

PM7_Global_Softness_ev 0.2179361447096001

PM7_Chemical_Potential_ev -5.3245

PM7_Electronigativity_ev 5.3245

PM7_Back_Donation_Energy_ev -1.147125

PM7_Electrophilicity_ev 3.0892775689223058

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

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

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

InChI 1/C14H8Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8H

InChI_3D 1S/C14H8Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8H

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:26nCCCCCCCCCCCCCCClClClClHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9s10;d13;s11;s12;s14;s14;s1;s2;s3;s4;s5;s6;s7;s8;/rC:-.8675,.4975,0;.8675,.4975,0;1.7306,-1.7475,0;.8631,-3.25,0;-.8675,1.5027,0;.8675,1.5027,0;2.6012,-2.2501,0;1.7337,-3.7526,0;;.866,-2.25,0;0,2.0104,0;2.6071,-3.2552,0;0,-1.75,0;-.866,-2.25,0;0,3.0104,0;3.4731,-3.7552,0;-.866,-3.25,0;-1.7321,-1.75,0;-1.3001,.2469,0;1.3001,.2469,0;1.7299,-1.2475,0;.4297,-3.4994,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0334,-1.9988,0;1.7322,-4.2526,0;

Duplicates ChEBI16598

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16598.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16598.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16598.sdf

Formula	C₁₄H₈Cl₄
MW	318.03
InChIKey	UCNVFOCBFJOQAL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	27
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	6.94
logP	6.1879
PSA	0
MR	80.632
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.04742
PM7_Total_Energy_ev	-2894.48758
PM7_Electronic_Energy_ev	-17746.72831
PM7_Dipole_Debye	0.10422
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-9.913
PM7_LUMO_Energy_ev	-0.736
PM7_COSMO_Area_square_ang	296.38
PM7_COSMO_Volue_cubic_ang	334.78
PM7_Electron_Affinity_ev	0.736
PM7_Ionization_Energy_ev	9.913
PM7_Energy_Gap_ev	9.177
PM7_Global_Hardness_ev	4.5885
PM7_Global_Softness_ev	0.2179361447096001
PM7_Chemical_Potential_ev	-5.3245
PM7_Electronigativity_ev	5.3245
PM7_Back_Donation_Energy_ev	-1.147125
PM7_Electrophilicity_ev	3.0892775689223058
OPENEYE_Name	1-chloro-4-[2,2-dichloro-1-(4-chlorophenyl)vinyl]benzene
SMILES	c1cc(ccc1C(=C(Cl)Cl)c2ccc(cc2)Cl)Cl
Canonical_SMILES	ClC(=C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)Cl
InChI	1/C14H8Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8H
InChI_3D	1S/C14H8Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8H
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:26nCCCCCCCCCCCCCCClClClClHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9s10;d13;s11;s12;s14;s14;s1;s2;s3;s4;s5;s6;s7;s8;/rC:-.8675,.4975,0;.8675,.4975,0;1.7306,-1.7475,0;.8631,-3.25,0;-.8675,1.5027,0;.8675,1.5027,0;2.6012,-2.2501,0;1.7337,-3.7526,0;;.866,-2.25,0;0,2.0104,0;2.6071,-3.2552,0;0,-1.75,0;-.866,-2.25,0;0,3.0104,0;3.4731,-3.7552,0;-.866,-3.25,0;-1.7321,-1.75,0;-1.3001,.2469,0;1.3001,.2469,0;1.7299,-1.2475,0;.4297,-3.4994,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0334,-1.9988,0;1.7322,-4.2526,0;
Duplicates	ChEBI16598
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16598.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16598.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16598.sdf