CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29000_s0_t1 (8543)

Formula C₁₄H₈Cl₅O₄

MW 417.48

InChIKey QEHUDLQYCXAPJK-ZUMTXKBMNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 32

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.37

logP 4.1802

PSA 71.44

MR 90.9868

ABS 0.85

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.44634

PM7_Total_Energy_ev -4344.93358

PM7_Electronic_Energy_ev -29935.72727

PM7_Dipole_Debye 11.72869

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.671

PM7_LUMO_Energy_ev 1.429

PM7_COSMO_Area_square_ang 329.75

PM7_COSMO_Volue_cubic_ang 414.77

PM7_Electron_Affinity_ev -1.429

PM7_Ionization_Energy_ev 5.671

PM7_Energy_Gap_ev 7.1

PM7_Global_Hardness_ev 3.55

PM7_Global_Softness_ev 0.28169014084507044

PM7_Chemical_Potential_ev -2.121

PM7_Electronigativity_ev 2.121

PM7_Back_Donation_Energy_ev -0.8875

PM7_Electrophilicity_ev 0.6336114084507042

OPENEYE_Name (~{Z},3~{S},7~{S})-3,8,8,8-tetrachloro-7-(4-chlorophenyl)-2,6-dioxo-oct-4-enoate

SMILES c1cc(ccc1C(C(=O)C=CC(C(=O)C(=O)[O-])Cl)C(Cl)(Cl)Cl)Cl

Canonical_SMILES Cl[C@H](C(=O)C(=O)O)/C=CC(=O)[C@@H](C(Cl)(Cl)Cl)c1ccc(cc1)Cl

InChI 1/C14H9Cl5O4/c15-8-3-1-7(2-4-8)11(14(17,18)19)10(20)6-5-9(16)12(21)13(22)23/h1-6,9,11H,(H,22,23)/p-1/fC14H8Cl5O4/q-1

InChI_3D 1S/C14H9Cl5O4/c15-8-3-1-7(2-4-8)11(14(17,18)19)10(20)6-5-9(16)12(21)13(22)23/h1-6,9,11H,(H,22,23)/b6-5-/t9-,11-/m0/s1

AuxInfo 1/1/N:1,2,3,4,7,8,5,6,10,11,13,9,12,14,19,20,21,22,23,16,18,15,17/E:(1,2)(3,4)(17,18,19)(22,23)/F:m/E:m/rA:31cCCCCCCCCCCCCCCOOO-OClClClClClHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;w7;;s7s9;s8;s9;s5s11;s13;d12;d11;s12;d9;s6;s10;s14;s14;s14;s1;s2;s3;s4;s7;s8;s10;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,-4.25,0;-.866,-3.25,0;-2.5981,-5.25,0;-1.7321,-4.75,0;0,-2.75,0;-2.5981,-6.25,0;0,-1.75,0;1,-1.75,0;-1.7321,-6.75,0;.866,-3.25,0;-3.4641,-6.75,0;-3.4641,-4.75,0;0,3.0104,0;-1.2321,-5.616,0;1,-.75,0;1,-2.75,0;2,-1.75,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-4.5,0;-1.299,-3,0;-1.9821,-4.317,0;-.5,-1.75,0;

Duplicates ChEBI29000_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29000_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29000_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29000_s0_t1.sdf

Formula	C₁₄H₈Cl₅O₄
MW	417.48
InChIKey	QEHUDLQYCXAPJK-ZUMTXKBMNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	32
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.37
logP	4.1802
PSA	71.44
MR	90.9868
ABS	0.85
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.44634
PM7_Total_Energy_ev	-4344.93358
PM7_Electronic_Energy_ev	-29935.72727
PM7_Dipole_Debye	11.72869
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.671
PM7_LUMO_Energy_ev	1.429
PM7_COSMO_Area_square_ang	329.75
PM7_COSMO_Volue_cubic_ang	414.77
PM7_Electron_Affinity_ev	-1.429
PM7_Ionization_Energy_ev	5.671
PM7_Energy_Gap_ev	7.1
PM7_Global_Hardness_ev	3.55
PM7_Global_Softness_ev	0.28169014084507044
PM7_Chemical_Potential_ev	-2.121
PM7_Electronigativity_ev	2.121
PM7_Back_Donation_Energy_ev	-0.8875
PM7_Electrophilicity_ev	0.6336114084507042
OPENEYE_Name	(~{Z},3~{S},7~{S})-3,8,8,8-tetrachloro-7-(4-chlorophenyl)-2,6-dioxo-oct-4-enoate
SMILES	c1cc(ccc1C(C(=O)C=CC(C(=O)C(=O)[O-])Cl)C(Cl)(Cl)Cl)Cl
Canonical_SMILES	Cl[C@H](C(=O)C(=O)O)/C=CC(=O)[C@@H](C(Cl)(Cl)Cl)c1ccc(cc1)Cl
InChI	1/C14H9Cl5O4/c15-8-3-1-7(2-4-8)11(14(17,18)19)10(20)6-5-9(16)12(21)13(22)23/h1-6,9,11H,(H,22,23)/p-1/fC14H8Cl5O4/q-1
InChI_3D	1S/C14H9Cl5O4/c15-8-3-1-7(2-4-8)11(14(17,18)19)10(20)6-5-9(16)12(21)13(22)23/h1-6,9,11H,(H,22,23)/b6-5-/t9-,11-/m0/s1
AuxInfo	1/1/N:1,2,3,4,7,8,5,6,10,11,13,9,12,14,19,20,21,22,23,16,18,15,17/E:(1,2)(3,4)(17,18,19)(22,23)/F:m/E:m/rA:31cCCCCCCCCCCCCCCOOO-OClClClClClHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;w7;;s7s9;s8;s9;s5s11;s13;d12;d11;s12;d9;s6;s10;s14;s14;s14;s1;s2;s3;s4;s7;s8;s10;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,-4.25,0;-.866,-3.25,0;-2.5981,-5.25,0;-1.7321,-4.75,0;0,-2.75,0;-2.5981,-6.25,0;0,-1.75,0;1,-1.75,0;-1.7321,-6.75,0;.866,-3.25,0;-3.4641,-6.75,0;-3.4641,-4.75,0;0,3.0104,0;-1.2321,-5.616,0;1,-.75,0;1,-2.75,0;2,-1.75,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-4.5,0;-1.299,-3,0;-1.9821,-4.317,0;-.5,-1.75,0;
Duplicates	ChEBI29000_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29000_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29000_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29000_s0_t1.sdf