CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28959 (8514)

Formula C₁₄H₈Cl₄O₂

MW 350.03

InChIKey FLLUEFJGXSALFO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.39

logP 5.5991

PSA 40.46

MR 84.678

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.86234

PM7_Total_Energy_ev -3484.92742

PM7_Electronic_Energy_ev -22282.79849

PM7_Dipole_Debye 1.66921

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.451

PM7_LUMO_Energy_ev -0.981

PM7_COSMO_Area_square_ang 307.87

PM7_COSMO_Volue_cubic_ang 353.26

PM7_Electron_Affinity_ev 0.981

PM7_Ionization_Energy_ev 9.451

PM7_Energy_Gap_ev 8.47

PM7_Global_Hardness_ev 4.235

PM7_Global_Softness_ev 0.2361275088547816

PM7_Chemical_Potential_ev -5.216

PM7_Electronigativity_ev 5.216

PM7_Back_Donation_Energy_ev -1.05875

PM7_Electrophilicity_ev 3.2121199527744984

OPENEYE_Name 3-chloro-6-[2,2-dichloro-1-(4-chlorophenyl)vinyl]benzene-1,2-diol

SMILES c1cc(ccc1C(=C(Cl)Cl)c2ccc(c(c2O)O)Cl)Cl

Canonical_SMILES Clc1ccc(cc1)C(=C(Cl)Cl)c1ccc(c(c1O)O)Cl

InChI 1/C14H8Cl4O2/c15-8-3-1-7(2-4-8)11(14(17)18)9-5-6-10(16)13(20)12(9)19/h1-6,19-20H

InChI_3D 1S/C14H8Cl4O2/c15-8-3-1-7(2-4-8)11(14(17)18)9-5-6-10(16)13(20)12(9)19/h1-6,19-20H

AuxInfo 1/0/N:1,2,4,5,3,6,7,11,8,12,13,9,10,14,17,18,19,20,15,16/E:(1,2)(3,4)(17,18)/rA:28nCCCCCCCCCCCCCCOOClClClClHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;d8;s9;s4d5;s6d10;s7s8;d13;s9;s10;s11;s12;s14;s14;s1;s2;s3;s4;s5;s6;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;1.7306,-1.7475,0;-.8675,1.5027,0;.8675,1.5027,0;2.6012,-2.2501,0;;.866,-2.25,0;.8631,-3.25,0;1.7337,-3.7526,0;0,2.0104,0;2.6071,-3.2552,0;0,-1.75,0;-.866,-2.25,0;-.0036,-3.7488,0;1.7307,-4.7526,0;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;-1.3012,1.7514,0;1.3012,1.7514,0;3.0334,-1.9988,0;-.0044,-4.2488,0;2.163,-5.0039,0;

Duplicates ChEBI28959

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28959.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28959.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28959.sdf

Formula	C₁₄H₈Cl₄O₂
MW	350.03
InChIKey	FLLUEFJGXSALFO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.39
logP	5.5991
PSA	40.46
MR	84.678
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.86234
PM7_Total_Energy_ev	-3484.92742
PM7_Electronic_Energy_ev	-22282.79849
PM7_Dipole_Debye	1.66921
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.451
PM7_LUMO_Energy_ev	-0.981
PM7_COSMO_Area_square_ang	307.87
PM7_COSMO_Volue_cubic_ang	353.26
PM7_Electron_Affinity_ev	0.981
PM7_Ionization_Energy_ev	9.451
PM7_Energy_Gap_ev	8.47
PM7_Global_Hardness_ev	4.235
PM7_Global_Softness_ev	0.2361275088547816
PM7_Chemical_Potential_ev	-5.216
PM7_Electronigativity_ev	5.216
PM7_Back_Donation_Energy_ev	-1.05875
PM7_Electrophilicity_ev	3.2121199527744984
OPENEYE_Name	3-chloro-6-[2,2-dichloro-1-(4-chlorophenyl)vinyl]benzene-1,2-diol
SMILES	c1cc(ccc1C(=C(Cl)Cl)c2ccc(c(c2O)O)Cl)Cl
Canonical_SMILES	Clc1ccc(cc1)C(=C(Cl)Cl)c1ccc(c(c1O)O)Cl
InChI	1/C14H8Cl4O2/c15-8-3-1-7(2-4-8)11(14(17)18)9-5-6-10(16)13(20)12(9)19/h1-6,19-20H
InChI_3D	1S/C14H8Cl4O2/c15-8-3-1-7(2-4-8)11(14(17)18)9-5-6-10(16)13(20)12(9)19/h1-6,19-20H
AuxInfo	1/0/N:1,2,4,5,3,6,7,11,8,12,13,9,10,14,17,18,19,20,15,16/E:(1,2)(3,4)(17,18)/rA:28nCCCCCCCCCCCCCCOOClClClClHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;d8;s9;s4d5;s6d10;s7s8;d13;s9;s10;s11;s12;s14;s14;s1;s2;s3;s4;s5;s6;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;1.7306,-1.7475,0;-.8675,1.5027,0;.8675,1.5027,0;2.6012,-2.2501,0;;.866,-2.25,0;.8631,-3.25,0;1.7337,-3.7526,0;0,2.0104,0;2.6071,-3.2552,0;0,-1.75,0;-.866,-2.25,0;-.0036,-3.7488,0;1.7307,-4.7526,0;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;-1.3012,1.7514,0;1.3012,1.7514,0;3.0334,-1.9988,0;-.0044,-4.2488,0;2.163,-5.0039,0;
Duplicates	ChEBI28959
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28959.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28959.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28959.sdf