CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36531 (11872)

Formula C₆H₂Cl₃O₄

MW 244.44

InChIKey AHDWVTPNJCBFTN-VUKFHILVNA-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 -210.35712

PM7_Total_Energy_ev -2747.78211

PM7_Electronic_Energy_ev -12629.47164

PM7_Dipole_Debye 8.59337

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.847

PM7_LUMO_Energy_ev 1.777

PM7_COSMO_Area_square_ang 216.63

PM7_COSMO_Volue_cubic_ang 229.98

PM7_Electron_Affinity_ev -1.777

PM7_Ionization_Energy_ev 5.847

PM7_Energy_Gap_ev 7.624

PM7_Global_Hardness_ev 3.812

PM7_Global_Softness_ev 0.2623294858342078

PM7_Chemical_Potential_ev -2.035

PM7_Electronigativity_ev 2.035

PM7_Back_Donation_Energy_ev -0.953

PM7_Electrophilicity_ev 0.5431827124868835

OPENEYE_Name (2~{Z},4~{E})-2,3,5-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/h10H/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:1,3,2,4,6,5,12,11,13,9,10,7,8/E:(10,11)(12,13)/F:1,3,2,4,6,5,12,11,13,10,9,7,8/E:(12,13)/rA:15nCCCCCCO-OOOClClClHH/rB:w1;s1;w3;s4;s2;s5;d5;d6;s6;s2;s3;s4;s1;s10;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;-.5,2.5981,0;0,-1.7321,0;0,3.4641,0;-1.5,2.5981,0;1,-1.7321,0;-.5,-2.5981,0;-1.5,-.866,0;-1.5,.866,0;1,1.7321,0;.5,0,0;-.25,-3.0311,0;

Duplicates ChEBI36531

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36531.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36531.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36531.sdf

Formula	C₆H₂Cl₃O₄
MW	244.44
InChIKey	AHDWVTPNJCBFTN-VUKFHILVNA-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	-210.35712
PM7_Total_Energy_ev	-2747.78211
PM7_Electronic_Energy_ev	-12629.47164
PM7_Dipole_Debye	8.59337
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.847
PM7_LUMO_Energy_ev	1.777
PM7_COSMO_Area_square_ang	216.63
PM7_COSMO_Volue_cubic_ang	229.98
PM7_Electron_Affinity_ev	-1.777
PM7_Ionization_Energy_ev	5.847
PM7_Energy_Gap_ev	7.624
PM7_Global_Hardness_ev	3.812
PM7_Global_Softness_ev	0.2623294858342078
PM7_Chemical_Potential_ev	-2.035
PM7_Electronigativity_ev	2.035
PM7_Back_Donation_Energy_ev	-0.953
PM7_Electrophilicity_ev	0.5431827124868835
OPENEYE_Name	(2~{Z},4~{E})-2,3,5-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/h10H/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:1,3,2,4,6,5,12,11,13,9,10,7,8/E:(10,11)(12,13)/F:1,3,2,4,6,5,12,11,13,10,9,7,8/E:(12,13)/rA:15nCCCCCCO-OOOClClClHH/rB:w1;s1;w3;s4;s2;s5;d5;d6;s6;s2;s3;s4;s1;s10;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;-.5,2.5981,0;0,-1.7321,0;0,3.4641,0;-1.5,2.5981,0;1,-1.7321,0;-.5,-2.5981,0;-1.5,-.866,0;-1.5,.866,0;1,1.7321,0;.5,0,0;-.25,-3.0311,0;
Duplicates	ChEBI36531
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36531.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36531.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36531.sdf