CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29000_s0_t0 (8542)

Formula C₁₄H₈Cl₅O₄

MW 417.48

InChIKey HXBWHTRCTIAYBX-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 1

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.73

logP 5.0121

PSA 74.6

MR 91.8846

ABS 0.56

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.15945

PM7_Total_Energy_ev -4344.74449

PM7_Electronic_Energy_ev -30347.5841

PM7_Dipole_Debye 10.49027

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.156

PM7_LUMO_Energy_ev 1.304

PM7_COSMO_Area_square_ang 321.23

PM7_COSMO_Volue_cubic_ang 411.7

PM7_Electron_Affinity_ev -1.304

PM7_Ionization_Energy_ev 6.156

PM7_Energy_Gap_ev 7.46

PM7_Global_Hardness_ev 3.73

PM7_Global_Softness_ev 0.2680965147453083

PM7_Chemical_Potential_ev -2.426

PM7_Electronigativity_ev 2.426

PM7_Back_Donation_Energy_ev -0.9325

PM7_Electrophilicity_ev 0.7889378016085791

OPENEYE_Name (2~{E},4~{Z},7~{S})-3,8,8,8-tetrachloro-7-(4-chlorophenyl)-2-hydroxy-6-oxo-octa-2,4-dienoate

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

Canonical_SMILES O=C([C@@H](C(Cl)(Cl)Cl)c1ccc(cc1)Cl)/C=CC(=C(C(=O)O)/O)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/h1-6,11,21H,(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/h1-6,11,21H,(H,22,23)/b6-5-,12-9+/t11-/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:31cCCCCCCCCCCCCCCO-OOOClClClClClHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;w7;;s7w9;s8;s9;s5s11;s13;s12;d11;d12;s9;s6;s10;s14;s14;s14;s1;s2;s3;s4;s7;s8;s13;s18;/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;-1.7321,-5.75,0;-1.7321,-4.75,0;0,-2.75,0;-2.5981,-6.25,0;0,-1.75,0;1,-1.75,0;-3.4641,-5.75,0;.866,-3.25,0;-2.5981,-7.25,0;-.866,-6.25,0;0,3.0104,0;-2.5981,-4.25,0;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;-.5,-1.75,0;-.866,-6.75,0;

Duplicates ChEBI29000_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29000_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29000_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29000_s0_t0.sdf

Formula	C₁₄H₈Cl₅O₄
MW	417.48
InChIKey	HXBWHTRCTIAYBX-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	1
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.73
logP	5.0121
PSA	74.6
MR	91.8846
ABS	0.56
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.15945
PM7_Total_Energy_ev	-4344.74449
PM7_Electronic_Energy_ev	-30347.5841
PM7_Dipole_Debye	10.49027
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.156
PM7_LUMO_Energy_ev	1.304
PM7_COSMO_Area_square_ang	321.23
PM7_COSMO_Volue_cubic_ang	411.7
PM7_Electron_Affinity_ev	-1.304
PM7_Ionization_Energy_ev	6.156
PM7_Energy_Gap_ev	7.46
PM7_Global_Hardness_ev	3.73
PM7_Global_Softness_ev	0.2680965147453083
PM7_Chemical_Potential_ev	-2.426
PM7_Electronigativity_ev	2.426
PM7_Back_Donation_Energy_ev	-0.9325
PM7_Electrophilicity_ev	0.7889378016085791
OPENEYE_Name	(2~{E},4~{Z},7~{S})-3,8,8,8-tetrachloro-7-(4-chlorophenyl)-2-hydroxy-6-oxo-octa-2,4-dienoate
SMILES	c1cc(ccc1C(C(=O)C=CC(=C(C(=O)[O-])O)Cl)C(Cl)(Cl)Cl)Cl
Canonical_SMILES	O=C([C@@H](C(Cl)(Cl)Cl)c1ccc(cc1)Cl)/C=CC(=C(C(=O)O)/O)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/h1-6,11,21H,(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/h1-6,11,21H,(H,22,23)/b6-5-,12-9+/t11-/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:31cCCCCCCCCCCCCCCO-OOOClClClClClHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;w7;;s7w9;s8;s9;s5s11;s13;s12;d11;d12;s9;s6;s10;s14;s14;s14;s1;s2;s3;s4;s7;s8;s13;s18;/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;-1.7321,-5.75,0;-1.7321,-4.75,0;0,-2.75,0;-2.5981,-6.25,0;0,-1.75,0;1,-1.75,0;-3.4641,-5.75,0;.866,-3.25,0;-2.5981,-7.25,0;-.866,-6.25,0;0,3.0104,0;-2.5981,-4.25,0;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;-.5,-1.75,0;-.866,-6.75,0;
Duplicates	ChEBI29000_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29000_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29000_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29000_s0_t0.sdf