CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38426 (12323)

Formula C₆H₂Cl₃O₄

MW 244.44

InChIKey AHDWVTPNJCBFTN-YWYFDAGHNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 16

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

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 2.29

logP 1.9675

PSA 74.6

MR 47.9396

ABS 0.56

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -219.79752

PM7_Total_Energy_ev -2748.00803

PM7_Electronic_Energy_ev -12943.67021

PM7_Dipole_Debye 6.38086

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.484

PM7_LUMO_Energy_ev 2.356

PM7_COSMO_Area_square_ang 209.33

PM7_COSMO_Volue_cubic_ang 224.74

PM7_Electron_Affinity_ev -2.356

PM7_Ionization_Energy_ev 6.484

PM7_Energy_Gap_ev 8.84

PM7_Global_Hardness_ev 4.42

PM7_Global_Softness_ev 0.22624434389140272

PM7_Chemical_Potential_ev -2.064

PM7_Electronigativity_ev 2.064

PM7_Back_Donation_Energy_ev -1.105

PM7_Electrophilicity_ev 0.4819113122171946

OPENEYE_Name (2~{E},4~{Z})-2,4,5-trichloro-6-hydroxy-6-oxo-hexa-2,4-dienoate

SMILES C(=C(C(=O)[O-])Cl)C(=C(C(=O)O)Cl)Cl

Canonical_SMILES OC(=O)/C(=CC(=C(/C(=O)O)Cl)Cl)/Cl

InChI 1/C6H3Cl3O4/c7-2(4(9)6(12)13)1-3(8)5(10)11/h1H,(H,10,11)(H,12,13)/p-1/fC6H2Cl3O4/h12H/q-1

InChI_3D 1S/C6H3Cl3O4/c7-2(4(9)6(12)13)1-3(8)5(10)11/h1H,(H,10,11)(H,12,13)/b3-1+,4-2-

AuxInfo 1/1/N:1,3,2,4,5,6,12,11,13,7,8,9,10/E:(10,11)(12,13)/F:1,3,2,4,5,6,12,11,13,7,8,10,9/E:(10,11)/rA:15nCCCCCCO-OOOClClClHH/rB:w1;s1;w3;s2;s4;s5;d5;d6;s6;s2;s3;s4;s1;s10;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;0,-1.7321,0;-.5,2.5981,0;-.5,-2.5981,0;1,-1.7321,0;-1.5,2.5981,0;0,3.4641,0;-1.5,-.866,0;-1.5,.866,0;1,1.7321,0;.5,0,0;-.25,3.8971,0;

Duplicates ChEBI38426

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38426.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38426.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38426.sdf

Formula	C₆H₂Cl₃O₄
MW	244.44
InChIKey	AHDWVTPNJCBFTN-YWYFDAGHNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	16
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
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	2.29
logP	1.9675
PSA	74.6
MR	47.9396
ABS	0.56
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-219.79752
PM7_Total_Energy_ev	-2748.00803
PM7_Electronic_Energy_ev	-12943.67021
PM7_Dipole_Debye	6.38086
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.484
PM7_LUMO_Energy_ev	2.356
PM7_COSMO_Area_square_ang	209.33
PM7_COSMO_Volue_cubic_ang	224.74
PM7_Electron_Affinity_ev	-2.356
PM7_Ionization_Energy_ev	6.484
PM7_Energy_Gap_ev	8.84
PM7_Global_Hardness_ev	4.42
PM7_Global_Softness_ev	0.22624434389140272
PM7_Chemical_Potential_ev	-2.064
PM7_Electronigativity_ev	2.064
PM7_Back_Donation_Energy_ev	-1.105
PM7_Electrophilicity_ev	0.4819113122171946
OPENEYE_Name	(2~{E},4~{Z})-2,4,5-trichloro-6-hydroxy-6-oxo-hexa-2,4-dienoate
SMILES	C(=C(C(=O)[O-])Cl)C(=C(C(=O)O)Cl)Cl
Canonical_SMILES	OC(=O)/C(=CC(=C(/C(=O)O)Cl)Cl)/Cl
InChI	1/C6H3Cl3O4/c7-2(4(9)6(12)13)1-3(8)5(10)11/h1H,(H,10,11)(H,12,13)/p-1/fC6H2Cl3O4/h12H/q-1
InChI_3D	1S/C6H3Cl3O4/c7-2(4(9)6(12)13)1-3(8)5(10)11/h1H,(H,10,11)(H,12,13)/b3-1+,4-2-
AuxInfo	1/1/N:1,3,2,4,5,6,12,11,13,7,8,9,10/E:(10,11)(12,13)/F:1,3,2,4,5,6,12,11,13,7,8,10,9/E:(10,11)/rA:15nCCCCCCO-OOOClClClHH/rB:w1;s1;w3;s2;s4;s5;d5;d6;s6;s2;s3;s4;s1;s10;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;0,-1.7321,0;-.5,2.5981,0;-.5,-2.5981,0;1,-1.7321,0;-1.5,2.5981,0;0,3.4641,0;-1.5,-.866,0;-1.5,.866,0;1,1.7321,0;.5,0,0;-.25,3.8971,0;
Duplicates	ChEBI38426
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38426.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38426.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38426.sdf